Methylbenzethonium chloride

Catalog	DGS25155184
CAS	25155-18-4
Structure
Synonyms	N,N-Dimethyl-N-(2-[2-(methyl-4-[1,1,3,3-tetramethylbutyl]phenoxy)ethoxy]ethyl)benzylammonium chloride
IUPAC Name	benzyl-dimethyl-[2-[2-[2-methyl-4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium;chloride
Molecular Weight	462.11
Molecular Formula	C28H44NO2Cl
Canonical SMILES	CC1=C(C=CC(=C1)C(C)(C)CC(C)(C)C)OCCOCC[N+](C)(C)CC2=CC=CC=C2.[Cl-]
InChI	InChI=1S/C28H44NO2.ClH/c1-23-20-25(28(5,6)22-27(2,3)4)14-15-26(23)31-19-18-30-17-16-29(7,8)21-24-12-10-9-11-13-24;/h9-15,20H,16-19,21-22H2,1-8H3;1H/q+1;/p-1
InChI Key	QWZLBLDNRUUYQI-UHFFFAOYSA-M
Melting Point	161-163 °C
Purity	≥98%
Complexity	502
EC Number	246-675-7
Exact Mass	461.3060573
Formal Charge	0
Heavy Atom Count	32
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	0
Isomeric SMILES	CC1=C(C=CC(=C1)C(C)(C)CC(C)(C)C)OCCOCC[N+](C)(C)CC2=CC=CC=C2.[Cl-]
Monoisotopic Mass	461.3060573
Rotatable Bond Count	12
Topological Polar Surface Area	18.5 Ų