dimethyl-octadecyl-(phenylmethyl)azanium; 2,4-dinitrobenzenesulfonate

Systemtic Name: dimethyl-octadecyl-(phenylmethyl)azanium; 2,4-dinitrobenzenesulfonate Openeye Name: benzyl-dimethyl-octadecyl-ammonium; 2,4-dinitrobenzenesulfonate CAS Name: dimethyl-octadecyl-(phenylmethyl)ammonium; 2,4-dinitrobenzenesulfonate IUPAC Name: benzyl-dimethyl-octadecylazanium; 2,4-dinitrobenzenesulfonate Traditional Name: benzyl-dimethyl-stearyl-ammonium; 2,4-dinitrobesylate Formula: C33H53N3O7S MolecularWeight: 635.85482

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C27H50N.C6H4N2O7S/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;9-7(10)4-1-2-6(16(13,14)15)5(3-4)8(11)12/h19-21,23-24H,4-18,22,25-26H2,1-3H3;1-3H,(H,13,14,15)/q+1;/p-1