dimethyl-octadecyl-(phenylmethyl)azanium; 2-methyl-4-nitro-benzenesulfonate

Systemtic Name: dimethyl-octadecyl-(phenylmethyl)azanium; 2-methyl-4-nitro-benzenesulfonate Openeye Name: benzyl-dimethyl-octadecyl-ammonium; 2-methyl-4-nitro-benzenesulfonate CAS Name: dimethyl-octadecyl-(phenylmethyl)ammonium; 2-methyl-4-nitrobenzenesulfonate IUPAC Name: benzyl-dimethyl-octadecylazanium; 2-methyl-4-nitrobenzenesulfonate Traditional Name: benzyl-dimethyl-stearyl-ammonium; 2-methyl-4-nitro-besylate Formula: C34H56N2O5S MolecularWeight: 604.88384

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C27H50N.C7H7NO5S/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;1-5-4-6(8(9)10)2-3-7(5)14(11,12)13/h19-21,23-24H,4-18,22,25-26H2,1-3H3;2-4H,1H3,(H,11,12,13)/q+1;/p-1