dimethyl-octadecyl-[2-(phenylcarbonyloxy)ethyl]azanium; 3-nitrobenzenesulfonate

Systemtic Name: dimethyl-octadecyl-[2-(phenylcarbonyloxy)ethyl]azanium; 3-nitrobenzenesulfonate Openeye Name: 2-benzoyloxyethyl-dimethyl-octadecyl-ammonium; 3-nitrobenzenesulfonate CAS Name: 2-benzoyloxyethyl-dimethyl-octadecylammonium; 3-nitrobenzenesulfonate IUPAC Name: 2-benzoyloxyethyl-dimethyl-octadecylazanium; 3-nitrobenzenesulfonate Traditional Name: 2-benzoyloxyethyl-dimethyl-stearyl-ammonium; 3-nitrobesylate Formula: C35H56N2O7S MolecularWeight: 648.89334

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCC[N+](C)(C)CCOC(=O)C1=CC=CC=C1.C1=CC(=CC(=C1)S(=O)(=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CCCCCCCCCCCCCCCCCC[N+](C)(C)CCOC(=O)C1=CC=CC=C1.C1=CC(=CC(=C1)S(=O)(=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C29H52NO2.C6H5NO5S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-30(2,3)26-27-32-29(31)28-23-20-19-21-24-28;8-7(9)5-2-1-3-6(4-5)13(10,11)12/h19-21,23-24H,4-18,22,25-27H2,1-3H3;1-4H,(H,10,11,12)/q+1;/p-1