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

Systemtic Name: 2,4-dinitrobenzenesulfonate; dodecyl-dimethyl-(phenylmethyl)azanium Openeye Name: benzyl-dodecyl-dimethyl-ammonium; 2,4-dinitrobenzenesulfonate CAS Name: 2,4-dinitrobenzenesulfonate; dodecyl-dimethyl-(phenylmethyl)ammonium IUPAC Name: benzyl-dodecyl-dimethylazanium; 2,4-dinitrobenzenesulfonate Traditional Name: benzyl-lauryl-dimethyl-ammonium; 2,4-dinitrobesylate Formula: C27H41N3O7S MolecularWeight: 551.69534

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

CCCCCCCCCCCC[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/C21H38N.C6H4N2O7S/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21;9-7(10)4-1-2-6(16(13,14)15)5(3-4)8(11)12/h13-15,17-18H,4-12,16,19-20H2,1-3H3;1-3H,(H,13,14,15)/q+1;/p-1