hexadecyl(trimethyl)azanium; 2-(2-octadecylphenyl)propan-2-ylazanium; chloride

Systemtic Name: hexadecyl(trimethyl)azanium; 2-(2-octadecylphenyl)propan-2-ylazanium; chloride Openeye Name: hexadecyl(trimethyl)ammonium; [1-methyl-1-(2-octadecylphenyl)ethyl]ammonium; chloride CAS Name: hexadecyl(trimethyl)ammonium; 2-(2-octadecylphenyl)propan-2-ylammonium; chloride IUPAC Name: hexadecyl(trimethyl)azanium; 2-(2-octadecylphenyl)propan-2-ylazanium; chloride Traditional Name: cetyl(trimethyl)ammonium; [1-methyl-1-(2-stearylphenyl)ethyl]ammonium; chloride Formula: C46H92ClN2+ MolecularWeight: 708.68908

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCCC1=CC=CC=C1C(C)(C)[NH3+].CCCCCCCCCCCCCCCC[N+](C)(C)C.[Cl-]

Isomeric SMILES

CCCCCCCCCCCCCCCCCCC1=CC=CC=C1C(C)(C)[NH3+].CCCCCCCCCCCCCCCC[N+](C)(C)C.[Cl-]

InChI

InChI=1S/C27H49N.C19H42N.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25-23-20-21-24-26(25)27(2,3)28;1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;/h20-21,23-24H,4-19,22,28H2,1-3H3;5-19H2,1-4H3;1H/q;+1;