cpc

ChemSpider ID: 28979
Molecular Formula: C₂₁H₃₈ClN
Average mass: 339.986115 Da
Monoisotopic mass: 339.269287 Da
Systematic name

1-Hexadecylpyridinium chloride
SMILES and InChIs

SMILES:

[Cl-].[n+]1(ccccc1)CCCCCCCCCCCCCCCC Copied

Std. InChI:

InChI=1S/C21H38N.ClH/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/q+1;/p-1 Copied

Std. InChIKey:

YMKDRGPMQRFJGP-UHFFFAOYSA-M Copied
Cite this record
CSID:28979, http://www.chemspider.com/Chemical-Structure.28979.html (accessed 10:18, May 21, 2013) Copied

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1-hexadecylpyridinium chloride [ACD/IUPAC Name]

1-Hexadecylpyridiniumchlorid

Ceepryn

Cetafilm

Cetylpyridinii chloridum [Latin]

Cetylpyridinium chloride

Cetyl-pyridinium chloride

Chlorure de 1-hexadécylpyridinium

Chlorure de cetylpyridinium [French] [INN]

Cloruro de cetilpiridinio [Spanish] [INN]

More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

AI3-15070 [DBID]

Caswell No. 166A [DBID]

CHEBI:32915 [DBID]

EPA Pesticide Chemical Code 069160 [DBID]

HSDB 38 [DBID]

NSC 14864 [DBID]

ACD/LogP:	1.699	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	1.70	ACD/LogD (pH 7.4):	1.70
ACD/BCF (pH 5.5):	11.52	ACD/BCF (pH 7.4):	11.52
ACD/KOC (pH 5.5):	200.21	ACD/KOC (pH 7.4):	200.21
#H bond acceptors:	1	#H bond donors:	0
#Freely Rotating Bonds:	15	Polar Surface Area:	3.88 Å²
Index of Refraction:		Molar Refractivity:	cm³
Molar Volume:	cm³	Polarizability:	10^-24cm³
Surface Tension:	dyne/cm	Density:	g/cm³
Flash Point:	°C	Enthalpy of Vaporization:	kJ/mol
Boiling Point:	°C at 760 mmHg	Vapour Pressure:	mmHg at 25°C

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cpc

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