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

Systemtic Name: dodecyl-dimethyl-(phenylmethyl)azanium; 3-nitrobenzenesulfonate Openeye Name: benzyl-dodecyl-dimethyl-ammonium; 3-nitrobenzenesulfonate CAS Name: dodecyl-dimethyl-(phenylmethyl)ammonium; 3-nitrobenzenesulfonate IUPAC Name: benzyl-dodecyl-dimethylazanium; 3-nitrobenzenesulfonate Traditional Name: benzyl-lauryl-dimethyl-ammonium; 3-nitrobesylate Formula: C27H42N2O5S MolecularWeight: 506.69778

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H38N.C6H5NO5S/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21;8-7(9)5-2-1-3-6(4-5)13(10,11)12/h13-15,17-18H,4-12,16,19-20H2,1-3H3;1-4H,(H,10,11,12)/q+1;/p-1