bis[(2-methylphenyl)methyl]-octadecyl-azanium; 3-nitrobenzenesulfonate

Systemtic Name: bis[(2-methylphenyl)methyl]-octadecyl-azanium; 3-nitrobenzenesulfonate Openeye Name: 3-nitrobenzenesulfonate; octadecyl-bis(o-tolylmethyl)ammonium CAS Name: bis[(2-methylphenyl)methyl]-octadecylammonium; 3-nitrobenzenesulfonate IUPAC Name: bis[(2-methylphenyl)methyl]-octadecylazanium; 3-nitrobenzenesulfonate Traditional Name: bis(2-methylbenzyl)-stearyl-ammonium; 3-nitrobesylate Formula: C40H60N2O5S MolecularWeight: 680.9798

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCC[NH+](CC1=CC=CC=C1C)CC2=CC=CC=C2C.C1=CC(=CC(=C1)S(=O)(=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CCCCCCCCCCCCCCCCCC[NH+](CC1=CC=CC=C1C)CC2=CC=CC=C2C.C1=CC(=CC(=C1)S(=O)(=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C34H55N.C6H5NO5S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-28-35(29-33-26-21-19-24-31(33)2)30-34-27-22-20-25-32(34)3;8-7(9)5-2-1-3-6(4-5)13(10,11)12/h19-22,24-27H,4-18,23,28-30H2,1-3H3;1-4H,(H,10,11,12)