(3-CHLORO-2-HYDROXYPROPYL) TRIMETHYLAMMONIUM CHLORIDE

General Information

Mainterm	(3-CHLORO-2-HYDROXYPROPYL) TRIMETHYLAMMONIUM CHLORIDE
CAS Reg.No.(or other ID)	3327-22-8
Regnum	176.180

From www.fda.gov

Computed Descriptors

2D Structure
CID	18732
IUPAC Name	(3-chloro-2-hydroxypropyl)-trimethylazanium;chloride
InChI	InChI=1S/C6H15ClNO.ClH/c1-8(2,3)5-6(9)4-7;/h6,9H,4-5H2,1-3H3;1H/q+1;/p-1
InChI Key	CSPHGSFZFWKVDL-UHFFFAOYSA-M
Canonical SMILES	C[N+](C)(C)CC(CCl)O.[Cl-]
Molecular Formula	C6H15NOCl2
Wikipedia	(3-chloro-2-hydroxypropyl)trimethylammonium chloride

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	188.092
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Complexity	79.6
CACTVS Substructure Key Fingerprint	A A A D c c B i I A A G 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 A H g I A C A A A C B f h g E Y C A A M A A g A A A A A A A A A A A A A A A A A A A A A I A w A C E A A A A A A E A A A A A A A Q 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 = =
Topological Polar Surface Area	20.2
Monoisotopic Mass	187.053
Exact Mass	187.053
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	10
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
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	Cholines
Alternative Parents	Organopnictogen compounds 1,2-aminoalcohols Organic chloride salts Tetraalkylammonium salts Hydrocarbon derivatives Organic zwitterions Alkyl chlorides Secondary alcohols Organochlorides Chlorohydrins
Molecular Framework	Aliphatic acyclic compounds
Substituents	Choline - Tetraalkylammonium salt - 1,2-aminoalcohol - Chlorohydrin - Halohydrin - Secondary alcohol - Organic oxygen compound - Organic zwitterion - Organic salt - Organooxygen compound - Organochloride - Organohalogen compound - Organic chloride salt - Hydrocarbon derivative - Organopnictogen compound - Amine - Alkyl halide - Alkyl chloride - Alcohol - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as cholines. These are organic compounds containing a N,N,N-trimethylethanolammonium cation.

From ClassyFire