CAS No.70775-75-6,N,N'-(decane-1,10-diyldi-1(4H)-pyridyl-4-ylidene)bis(octylammonium) dichloride Suppliers

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Basic Information

Molecular Structure:
CAS No.:	70775-75-6
Name:	N,N'-(decane-1,10-diyldi-1(4H)-pyridyl-4-ylidene)bis(octylammonium) dichloride
Article Data:	3

Formula:	C₃₆H₆₄Cl₂N₄
Molecular Weight:	623.837
Synonyms:	1-Octanamine,N,N'-(1,10-decanediyldi-1(4H)-pyridinyl-4-ylidene)bis-, dihydrochloride (9CI);Neo Kodan;Octeniderm;Octenidine dihydrochloride;Win 41464-2;
EINECS:	274-861-8
Density:	1.046[at 20℃]
Melting Point:	215-217 °C
Boiling Point:	609.3 °C at 760 mmHg
Flash Point:	322.3 °C
Solubility:	14.2g/L at 20℃
PSA:	31.82000
LogP:	3.78140

Synthetic route

: 1,10-bis-(4-chloropyridin-1 (4H)-yl)decane

: 142-95-0
n-octylamine hydrochloride

: 70775-75-6
octenidine dihydrochloride

Conditions

Conditions	Yield
In N,N-dimethyl-formamide at 160℃; Inert atmosphere;	94.2%

: 2162-98-3
1,10-dichlorodecane

: 64690-19-3
4-(octylamino)pyridine

: 70775-75-6
octenidine dihydrochloride

Conditions

Conditions	Yield
In acetic acid butyl ester for 12h; Reflux;	85.1%
In N,N-dimethyl-formamide at 120 - 180℃;	39%
In water

: 504-24-5
4-aminopyridine

: 70775-75-6
octenidine dihydrochloride

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: hydrogen; palladium 10% on activated carbon / ethanol / 80 °C / 2625.26 Torr 2: acetic acid butyl ester / 12 h / Reflux View Scheme

: 124-13-0
Octanal

: 70775-75-6
octenidine dihydrochloride

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: hydrogen; palladium 10% on activated carbon / ethanol / 80 °C / 2625.26 Torr 2: acetic acid butyl ester / 12 h / Reflux View Scheme

: 70775-75-6
octenidine dihydrochloride

: N,N'-(1,10 decanediyldi-1[4H]-pyridinyl-4-ylidene)-bis-(1-octanamine)

Conditions

Conditions	Yield
With sodium hydroxide In water; toluene at 20 - 30℃;	14.5 g

Raw Materials

2162-98-3

64690-19-3

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Specification

The IUPAC name of Octenidine hydrochloride is N-octyl-1-[10-(4-octyliminopyridin-1-yl)decyl]pyridin-4-imine dihydrochloride. With the CAS registry number 70775-75-6, it is also named as 1,1'-Decamethylenebis(1,4-dihydro-4-(octylimino)pyridine) dihydrochloride. The product's classification codes are Anti-infective, Topical; Antimicrobial Agent. In addition, its molecular formula is C₃₆H₆₄Cl₂N₄ and its molecular weight is 623.82616.

The other characteristics of Octenidine hydrochloride can be summarized as: (1)EINECS: 274-861-8; (2)ACD/LogP: 10.78; (3)# of Rule of 5 Violations: 2; (4)ACD/LogD (pH 5.5): 7.78; (5)ACD/LogD (pH 7.4): 7.78; (6)ACD/BCF (pH 5.5): 92456.23; (7)ACD/BCF (pH 7.4): 92456.34; (8)ACD/KOC (pH 5.5): 17521.23; (9)ACD/KOC (pH 7.4): 17521.25; (10)H bond acceptors: 4; (11)H bond donors: 0; (12)Freely Rotating Bonds: 25; (13)Polar Surface Area: 31.2 Å²; (14)Flash Point: 322.3 °C; (15)Enthalpy of Vaporization: 90.51 kJ/mol; (16)Boiling Point: 609.3 °C at 760 mmHg; (17)Vapour Pressure: 8.66E-15 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:Cl.Cl.N(=C1\C=C/N(/C=C1)CCCCCCCCCCN\2/C=C\C(=N\CCCCCCCC)/C=C/2)\CCCCCCCC
(2)InChI:InChI=1/C36H62N4.2ClH/c1-3-5-7-9-15-19-27-37-35-23-31-39(32-24-35)29-21-17-13-11-12-14-18-22-30-40-33-25-36(26-34-40)38-28-20-16-10-8-6-4-2;;/h23-26,31-34H,3-22,27-30H2,1-2H3;2*1H
(3)InChIKey:SMGTYJPMKXNQFY-UHFFFAOYAH
(4)Std. InChI:InChI=1S/C36H62N4.2ClH/c1-3-5-7-9-15-19-27-37-35-23-31-39(32-24-35)29-21-17-13-11-12-14-18-22-30-40-33-25-36(26-34-40)38-28-20-16-10-8-6-4-2;;/h23-26,31-34H,3-22,27-30H2,1-2H3;2*1H
(5)Std. InChIKey:SMGTYJPMKXNQFY-UHFFFAOYSA-N

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