dimethyl-octyl-(10-phenoxycarbonyldodecyl)azanium; (1-oxidanylidene-1-phenoxy-tridecan-2-yl)azanium; chloride

Systemtic Name: dimethyl-octyl-(10-phenoxycarbonyldodecyl)azanium; (1-oxidanylidene-1-phenoxy-tridecan-2-yl)azanium; chloride Openeye Name: dimethyl-octyl-(10-phenoxycarbonyldodecyl)ammonium; 1-phenoxycarbonyldodecylammonium; chloride CAS Name: dimethyl-octyl-[10-[oxo(phenoxy)methyl]dodecyl]ammonium; (1-oxo-1-phenoxytridecan-2-yl)ammonium; chloride IUPAC Name: dimethyl-octyl-(10-phenoxycarbonyldodecyl)azanium; (1-oxo-1-phenoxytridecan-2-yl)azanium; chloride Traditional Name: 1-carbophenoxydodecylammonium; 10-carbophenoxydodecyl-dimethyl-octyl-ammonium; chloride Formula: C48H84ClN2O4+ MolecularWeight: 788.64456

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCC(C(=O)OC1=CC=CC=C1)[NH3+].CCCCCCCC[N+](C)(C)CCCCCCCCCC(CC)C(=O)OC1=CC=CC=C1.[Cl-]

Isomeric SMILES

CCCCCCCCCCCC(C(=O)OC1=CC=CC=C1)[NH3+].CCCCCCCC[N+](C)(C)CCCCCCCCCC(CC)C(=O)OC1=CC=CC=C1.[Cl-]

InChI

InChI=1S/C29H52NO2.C19H31NO2.ClH/c1-5-7-8-9-14-20-25-30(3,4)26-21-15-12-10-11-13-17-22-27(6-2)29(31)32-28-23-18-16-19-24-28;1-2-3-4-5-6-7-8-9-13-16-18(20)19(21)22-17-14-11-10-12-15-17;/h16,18-19,23-24,27H,5-15,17,20-22,25-26H2,1-4H3;10-12,14-15,18H,2-9,13,16,20H2,1H3;1H/q+1;;