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: