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6004-24-6

Basic Information
CAS No.: 6004-24-6
Name: Cetylpyridinium chloride monohydrate
Molecular Structure:
Molecular Structure of 6004-24-6 (Cetylpyridinium chloride monohydrate)
Formula: C21H40ClNO
Molecular Weight: 358.07
Synonyms: Pyridinium,1-hexadecyl-, chloride, monohydrate (8CI,9CI);Cetylpyridinium chloridemonohydrate;N-Hexadecylpyridiniumchloride monohydrate;1-Hexadecylpyridinium chloride hydrate (1:1:1);pyridinium, 1-hexadecyl-, chloride, hydrate (1:1:1);
EINECS: 204-593-9
Melting Point: 81-84 °C
Solubility: soluble in water
Appearance: white to light beige powder
Hazard Symbols: VeryT+,DangerousN,IrritantXi
Risk Codes: 25-26-38-50/53-36/37/38
Safety: 28-36/37-45-7/9-61-26-36
Transport Information: UN 2811 6.1/PG 1
PSA: 13.11000
LogP: 3.39510
Synthetic route
6004-24-6

1-hexadecylpyridinium chloride monohydrate

7646-85-7

zinc(II) chloride

[N-hexadecylpyridinium]2[ZnCl4]

Conditions
ConditionsYield
In acetonitrile ZnCl2 added to warm soln. of pyridinium chloride in MeCN; mixt. heated to reflux for 30 min; mixt. cooled to room temp.; elem. anal.;88%

aqueous cadmium chloride

6004-24-6

1-hexadecylpyridinium chloride monohydrate

[N-hexadecylpyridinium]2[CdCl4]

Conditions
ConditionsYield
In methanol CdCl2 added to warm soln. of pyridinium chloride in MeOH; mixt. heated to reflux for 2.5 h; soln. left to cool to room temp.; ppt. filtered; washed (Et2O); dried (vac.); mother liquor slowly evapd.;elem. anal.;75%

5K(1+)*IW6O24(5-)*6H2O=K5{IW6O24}*6H2O

6004-24-6

1-hexadecylpyridinium chloride monohydrate

4C5H5N(CH2)15CH3(1+)*K(1+)*IW6O24(5-)={C5H5N(CH2)15CH3}4K{IW6O24}

Conditions
ConditionsYield
In water stirred, pptn.; filtered off, washed (water), dried (vac.); elem. anal.;

5K(1+)*IMo6O24(5-)*6H2O=K5{IMo6O24}*6H2O

6004-24-6

1-hexadecylpyridinium chloride monohydrate

4C5H5N(CH2)15CH3(1+)*K(1+)*IMo6O24(5-)={C5H5N(CH2)15CH3}4K{IMo6O24}

Conditions
ConditionsYield
In water stirred, pptn.; filtered off, washed (water), dried (vac.); elem. anal.;

molybdophosphoric acid hydrate

6004-24-6

1-hexadecylpyridinium chloride monohydrate

[π-C5H5N(+)(CH2)15CH3]3(PMo12O40)(3-)

Conditions
ConditionsYield
In water org.-compd. soln. dropwise addn. to Mo-compd. soln. on stirring (20°C, 2 h); ppt. filtration, washing (water), drying (vac.); elem. anal.;

tungstophosphoric acid *15.4 H2O

6004-24-6

1-hexadecylpyridinium chloride monohydrate

7722-84-1

dihydrogen peroxide

tris(N-hexadecylpyridinium) tetrakis(oxodiperoxotungsto)phosphate

Conditions
ConditionsYield
In water a soln. of H2O2 added to a soln. of W compd., stirred at room temp. for 0.5 h, a soln. of N compd. added; filtered, washed (H2O), dried (air);

dodecatungstophosphoric acid hydrate

6004-24-6

1-hexadecylpyridinium chloride monohydrate

tris(cetylpyridinium) 12-tungstophosphate

Conditions
ConditionsYield
In water org.-compd. soln. dropwise addn. to W-compd. soln. on stirring (20°C, 2 h); ppt. filtration, washing (water), drying (vac.); elem. anal.;
In water at room temp. soln. of 1-hexadecylpyridinium chloride added dropwise to stirred W-polyacid soln. (distd. H2O); stirred for 2 h; pptd.; filtered, washed (distd. H2O), dried in vacuo;
6004-24-6

1-hexadecylpyridinium chloride monohydrate

7Na(1+)*2H(1+)*SmW10O36(9-)*99H2O = Na7H2(SmW10O36)*99H2O

7[CH3(CH2)15NC5H5](1+)*2H(1+)*[SmW10O36](9-)=[CH3(CH2)15NC5H5]7H2[SmW10O36]

Conditions
ConditionsYield
In water at room temp. soln. of 1-hexadecylpyridinium chloride added dropwise to stirred W-polyacid soln. (distd. H2O); stirred for 2 h; pptd.; filtered, washed (distd. H2O), dried in vacuo;
6004-24-6

1-hexadecylpyridinium chloride monohydrate

7Na(1+)*2H(1+)*DyW10O36(9-)*99H2O = Na7H2(DyW10O36)*99H2O

7[CH3(CH2)15NC5H5](1+)*2H(1+)*[DyW10O36](9-)=[CH3(CH2)15NC5H5]7H2[DyW10O36]

Conditions
ConditionsYield
In water at room temp. soln. of 1-hexadecylpyridinium chloride added dropwise to stirred W-polyacid soln. (distd. H2O); stirred for 2 h; pptd.; filtered, washed (distd. H2O), dried in vacuo;
6004-24-6

1-hexadecylpyridinium chloride monohydrate

7Na(1+)*2H(1+)*EuW10O36(9-)*99H2O = Na7H2(EuW10O36)*99H2O

7[CH3(CH2)15NC5H5](1+)*2H(1+)*[EuW10O36](9-)=[CH3(CH2)15NC5H5]7H2[EuW10O36]

Conditions
ConditionsYield
In water at room temp. soln. of 1-hexadecylpyridinium chloride added dropwise to stirred W-polyacid soln. (distd. H2O); stirred for 2 h; pptd.; filtered, washed (distd. H2O), dried in vacuo;
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    Name: N-hexadecylpyridinium chloride monohydrate CAS:6004-24-6 MF: C21H40ClNO Appearance:White Powder Storage:Store in cool and dry place, away from sun light. Package:25KG Application:Surfactant Transportation:By sea or by air Port:Qingdao Port

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  • cetylpyridinium chloride

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    Product name: Cetylpyridinium Chloride CAS No.:6004-24-6 Molecule Formula:C21H40ClNO Molecule Weight:358.00 Purity: 99.0% Package: 25kg/drum Description:White or almost white crystalline powder Manufacture Standards:Enterprise Standar

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Specification

The Cetylpyridinium chloride monohydrate, with the CAS registry number 6004-24-6 and EINECS registry number 204-593-9, has the systematic name of 1-hexadecylpyridinium chloride hydrate (1:1:1). And the molecular formula of this chemical is C21H40ClNO. It is a kind of white to light beige powder, and belongs to the following product categories: Heterocyclic Quarternary Ammonium Salts (Surfactants); Analytical Chemistry; Cationic Surfactants; Functional Materials; Ion Association; Pyridinium Compounds; Surfactants. In addition, it can be stored at room temperature.

The physical properties of Cetylpyridinium chloride monohydrate are as following: (1)ACD/LogP: 1.70; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.7; (4)ACD/LogD (pH 7.4): 1.7; (5)ACD/BCF (pH 5.5): 11.52; (6)ACD/BCF (pH 7.4): 11.52; (7)ACD/KOC (pH 5.5): 200.21; (8)ACD/KOC (pH 7.4): 200.21; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 15; (12)Polar Surface Area: 3.88 Å2.

Preparation of Cetylpyridinium chloride monohydrate: Heat cetyl chloride and pyridine in oil bath, and add acetone. Heat the mixture in water bath until it is dissolved, and let it cool down in the room temperature. Then the product is obtained.

Uses of Cetylpyridinium chloride monohydrate: It is a cationic bactericidal surfactant,and usually used as a topical antiseptic for skin, wounds, mucous membranes, instruments. And it is also used as a component in mouthwash and lozenges.

You should be cautious while dealing with this chemical. It irritates eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing and gloves, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice; Keep container tightly closed and in a well-ventilated place; Avoid release to the environment. Refer to special instructions safety data sheet.

You can still convert the following datas into molecular structure:
(1)SMILES: [Cl-].O.[n+]1(ccccc1)CCCCCCCCCCCCCCCC
(2)InChI: InChI=1/C21H38N.ClH.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;;/h15,17-18,20-21H,2-14,16,19H2,1H3;1H;1H2/q+1;;/p-1
(3)InChIKey: NFCRBQADEGXVDL-REWHXWOFAE

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
dog LDLo intravenous 100mg/kg (100mg/kg) PERIPHERAL NERVE AND SENSATION: FLACCID PARALYSIS WITHOUT ANESTHESIA (USUALLY NEUROMUSCULAR BLOCKAGE) Journal of Pharmacology and Experimental Therapeutics. Vol. 74, Pg. 401, 1942.
guinea pig LDLo intraperitoneal 5mg/kg (5mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) Journal of Pharmacology and Experimental Therapeutics. Vol. 74, Pg. 401, 1942.
mouse LDLo intraperitoneal 3mg/kg (3mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) Journal of Pharmacology and Experimental Therapeutics. Vol. 74, Pg. 401, 1942.
rabbit LDLo intraperitoneal 5mg/kg (5mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) Journal of Pharmacology and Experimental Therapeutics. Vol. 74, Pg. 401, 1942.
rabbit LDLo intravenous 20mg/kg (20mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES
Journal of Pharmacology and Experimental Therapeutics. Vol. 74, Pg. 401, 1942.
rabbit LDLo oral 400mg/kg (400mg/kg) GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA" Journal of Pharmacology and Experimental Therapeutics. Vol. 74, Pg. 401, 1942.
rabbit LDLo subcutaneous 200mg/kg (200mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) Journal of Pharmacology and Experimental Therapeutics. Vol. 74, Pg. 401, 1942.
rat LDLo intraperitoneal 15mg/kg (15mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) Journal of Pharmacology and Experimental Therapeutics. Vol. 74, Pg. 401, 1942.