2-[(dimethylazaniumyl)-[hexadecyl(dimethyl)azaniumyl]methyl]hexadecane-1-sulfonate; propane-1-sulfonate

Systemtic Name: 2-[(dimethylazaniumyl)-[hexadecyl(dimethyl)azaniumyl]methyl]hexadecane-1-sulfonate; propane-1-sulfonate Openeye Name: 2-[(dimethylammonio)-[hexadecyl(dimethyl)ammonio]methyl]hexadecane-1-sulfonate; propane-1-sulfonate CAS Name: 2-[(dimethylammonio)-[hexadecyl(dimethyl)ammonio]methyl]-1-hexadecanesulfonate; 1-propanesulfonate IUPAC Name: 2-[(dimethylazaniumyl)-[hexadecyl(dimethyl)azaniumyl]methyl]hexadecane-1-sulfonate; propane-1-sulfonate Traditional Name: 2-[[cetyl(dimethyl)ammonio]-(dimethylammonio)methyl]hexadecane-1-sulfonate; propane-1-sulfonate Formula: C40H86N2O6S2 MolecularWeight: 755.25064

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCC[N+](C)(C)C(C(CCCCCCCCCCCCCC)CS(=O)(=O)[O-])[NH+](C)C.CCCS(=O)(=O)[O-]

Isomeric SMILES

CCCCCCCCCCCCCCCC[N+](C)(C)C(C(CCCCCCCCCCCCCC)CS(=O)(=O)[O-])[NH+](C)C.CCCS(=O)(=O)[O-]

InChI

InChI=1S/C37H78N2O3S.C3H8O3S/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-39(5,6)37(38(3)4)36(35-43(40,41)42)33-31-29-27-25-23-20-18-16-14-12-10-8-2;1-2-3-7(4,5)6/h36-37H,7-35H2,1-6H3;2-3H2,1H3,(H,4,5,6)