BENZETHONIUM CHLORIDE

General Information

Mainterm	BENZETHONIUM CHLORIDE
CAS Reg.No.(or other ID)	121-54-0
Regnum	175.105

From www.fda.gov

Computed Descriptors

2D Structure
CID	8478
IUPAC Name	benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium;chloride
InChI	InChI=1S/C27H42NO2.ClH/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23;/h8-16H,17-22H2,1-7H3;1H/q+1;/p-1
InChI Key	UREZNYTWGJKWBI-UHFFFAOYSA-M
Canonical SMILES	CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCC[N+](C)(C)CC2=CC=CC=C2.[Cl-]
Molecular Formula	C27H42NO2.Cl
Wikipedia	benzethonium chloride

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	448.088
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	12
Complexity	466.0
CACTVS Substructure Key Fingerprint	A A A D c f B 6 M 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 w Y A A A A A A A A A A B Q A A A H g A A A A A A D g T h m A Y y B o M A B A C A A i B C A A C C C A A g I A A I i A A O D I g P J i K E s R u H O C j k w B G a q A e Q w P A P o A A A A A A A A A B A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	18.5
Monoisotopic Mass	447.29
Exact Mass	447.29
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	31
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	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Phenylpropanes
Intermediate Tree Nodes	Not available
Direct Parent	Phenylpropanes
Alternative Parents	Organopnictogen compounds Alkyl aryl ethers Aralkylamines Phenylmethylamines Phenol ethers Organic chloride salts Tetraalkylammonium salts Hydrocarbon derivatives Organic zwitterions Phenoxy compounds Benzylamines Dialkyl ethers
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Phenylpropane - Phenoxy compound - Benzylamine - Phenol ether - Phenylmethylamine - Alkyl aryl ether - Aralkylamine - Tetraalkylammonium salt - Quaternary ammonium salt - Dialkyl ether - Ether - Organic chloride salt - Hydrocarbon derivative - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Amine - Organic nitrogen compound - Organic oxygen compound - Organic salt - Organic zwitterion - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.

From ClassyFire