Cetylpyridinium chloride

Catalog	DGS6004246
CAS	6004-24-6
Structure
Synonyms	N-Hexadecylpyridinium chloride monohydrate
IUPAC Name	1-hexadecylpyridin-1-ium;chloride;hydrate
Molecular Weight	358.00
Molecular Formula	C21H40ClNO
InChI	InChI=1S/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
InChI Key	NFCRBQADEGXVDL-UHFFFAOYSA-M
Melting Point	81-84 °C
Solubility	Soluble in water (0.5M), clear, colorless to faintly yellow
Appearance	White powder
Complexity	208
EC Number	678-154-9
Exact Mass	357.2798426
Formal Charge	0
Heavy Atom Count	24
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	1
Isomeric SMILES	CCCCCCCCCCCCCCCC[N+]1=CC=CC=C1.O.[Cl-]
Monoisotopic Mass	357.2798426
pH	5.0-5.4 (10 g/L in H2O, 20 °C)
Rotatable Bond Count	15
Storage Conditions	Room temperature
Topological Polar Surface Area	4.9 Ų