Synonyms
Cetyl zephiran
IUPAC Name
Benzyl-hexadecyl-dimethylazanium;chloride
Molecular Weight
396.09
Molecular Formula
C25H46ClN
Canonical SMILES
CCCCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.[Cl-]
InChI
InChI=1S/C25H46N.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25;/h17-19,21-22H,4-16,20,23-24H2,1-3H3;1H/q+1;/p-1
InChI Key
SXPWTBGAZSPLHA-UHFFFAOYSA-M
Melting Point
55-65 °C
Purity
99%
Appearance
White powder
Storage
Room Temperature
Assay
0.99
Complexity
291
Covalently-Bonded Unit Count
2
EC Number
204-526-3
Exact Mass
395.3318782
Formal Charge
0
H-Bond Acceptor
1
Heavy Atom Count
27
Isomeric SMILES
CCCCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.[Cl-]
MDL Number
MFCD00011625
Monoisotopic Mass
395.3318782
NSC Number
32942
Physical State
White to light yellow powder
Refractive Index
1.6
Rotatable Bond Count
17
Topological Polar Surface Area
0 Ų
UNII
85474O1N9D
