dimethyl-octadecyl-(phenylmethyl)azanium phosphate

Systemtic Name: dimethyl-octadecyl-(phenylmethyl)azanium phosphate Openeye Name: benzyl-dimethyl-octadecyl-ammonium phosphate CAS Name: dimethyl-octadecyl-(phenylmethyl)ammonium phosphate IUPAC Name: benzyl-dimethyl-octadecylazanium phosphate Traditional Name: benzyl-dimethyl-stearyl-ammonium phosphate Formula: C81H150N3O4P MolecularWeight: 1261.049161

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.CCCCCCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.CCCCCCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.[O-]P(=O)([O-])[O-]

Isomeric SMILES

CCCCCCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.CCCCCCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.CCCCCCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.[O-]P(=O)([O-])[O-]

InChI

InChI=1S/3C27H50N.H3O4P/c3*1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-28(2,3)26-27-23-20-19-21-24-27;1-5(2,3)4/h3*19-21,23-24H,4-18,22,25-26H2,1-3H3;(H3,1,2,3,4)/q3*+1;/p-3