dimethyl-octadecyl-(phenylmethyl)azanium; 3-nitrobenzenesulfonate

Systemtic Name: dimethyl-octadecyl-(phenylmethyl)azanium; 3-nitrobenzenesulfonate Openeye Name: benzyl-dimethyl-octadecyl-ammonium; 3-nitrobenzenesulfonate CAS Name: dimethyl-octadecyl-(phenylmethyl)ammonium; 3-nitrobenzenesulfonate IUPAC Name: benzyl-dimethyl-octadecylazanium; 3-nitrobenzenesulfonate Traditional Name: benzyl-dimethyl-stearyl-ammonium; 3-nitrobesylate Formula: C33H54N2O5S MolecularWeight: 590.85726

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C27H50N.C6H5NO5S/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;8-7(9)5-2-1-3-6(4-5)13(10,11)12/h19-21,23-24H,4-18,22,25-26H2,1-3H3;1-4H,(H,10,11,12)/q+1;/p-1