3,5-bis(methoxycarbonyl)benzenesulfonate; dimethyl-octadecyl-(phenylmethyl)azanium

Systemtic Name: 3,5-bis(methoxycarbonyl)benzenesulfonate; dimethyl-octadecyl-(phenylmethyl)azanium Openeye Name: benzyl-dimethyl-octadecyl-ammonium; 3,5-bis(methoxycarbonyl)benzenesulfonate CAS Name: 3,5-bis(methoxycarbonyl)benzenesulfonate; dimethyl-octadecyl-(phenylmethyl)ammonium IUPAC Name: benzyl-dimethyl-octadecylazanium; 3,5-bis(methoxycarbonyl)benzenesulfonate Traditional Name: benzyl-dimethyl-stearyl-ammonium; 3,5-dicarbomethoxybesylate Formula: C37H59NO7S MolecularWeight: 661.93186

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.COC(=O)C1=CC(=CC(=C1)S(=O)(=O)[O-])C(=O)OC

Isomeric SMILES

CCCCCCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.COC(=O)C1=CC(=CC(=C1)S(=O)(=O)[O-])C(=O)OC

InChI

InChI=1S/C27H50N.C10H10O7S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-28(2,3)26-27-23-20-19-21-24-27;1-16-9(11)6-3-7(10(12)17-2)5-8(4-6)18(13,14)15/h19-21,23-24H,4-18,22,25-26H2,1-3H3;3-5H,1-2H3,(H,13,14,15)/q+1;/p-1