Cetyl trimethylammonium bromide

General Information

Mainterm	Cetyl trimethylammonium bromide
CAS Reg.No.(or other ID)	57-09-0
Regnum

From www.fda.gov

Computed Descriptors

2D Structure
CID	5974
IUPAC Name	hexadecyl(trimethyl)azanium;bromide
InChI	InChI=1S/C19H42N.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;/h5-19H2,1-4H3;1H/q+1;/p-1
InChI Key	LZZYPRNAOMGNLH-UHFFFAOYSA-M
Canonical SMILES	CCCCCCCCCCCCCCCC[N+](C)(C)C.[Br-]
Molecular Formula	C19H42BrN
Wikipedia	cetrimonium bromide

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	364.456
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	15
Complexity	181.0
CACTVS Substructure Key Fingerprint	A A A D c f B 6 A A A A E A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A H A A A A A A A C A D B A A Q C A A M A A A A A A A A A A A A A A A A A A A A A A A A I A A A A A A I A g A A E A A A A A A A A A A E Q g I A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	0.0
Monoisotopic Mass	363.25
Exact Mass	363.25
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	21
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	2

From Pubchem

Taxonomic Classification

Kingdom	Organic compounds
Superclass	Organic nitrogen compounds
Class	Organonitrogen compounds
Subclass	Quaternary ammonium salts
Intermediate Tree Nodes	Not available
Direct Parent	Tetraalkylammonium salts
Alternative Parents	Organopnictogen compounds Hydrocarbon derivatives Amines Organic bromide salts
Molecular Framework	Aliphatic acyclic compounds
Substituents	Tetraalkylammonium salt - Organopnictogen compound - Hydrocarbon derivative - Organic bromide salt - Organic salt - Amine - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as tetraalkylammonium salts. These are organonitrogen compounds containing a quaternary ammonium substituted with four alkyl chains.

From ClassyFire