dimethyl(1-phenylnonadecan-2-yl)azanium; 3-nitrobenzenesulfonate

Systemtic Name: dimethyl(1-phenylnonadecan-2-yl)azanium; 3-nitrobenzenesulfonate Openeye Name: 1-benzyloctadecyl(dimethyl)ammonium; 3-nitrobenzenesulfonate CAS Name: dimethyl(1-phenylnonadecan-2-yl)ammonium; 3-nitrobenzenesulfonate IUPAC Name: dimethyl(1-phenylnonadecan-2-yl)azanium; 3-nitrobenzenesulfonate Traditional Name: 1-benzyloctadecyl(dimethyl)ammonium; 3-nitrobesylate Formula: C33H54N2O5S MolecularWeight: 590.85726

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C27H49N.C6H5NO5S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-27(28(2)3)25-26-22-19-18-20-23-26;8-7(9)5-2-1-3-6(4-5)13(10,11)12/h18-20,22-23,27H,4-17,21,24-25H2,1-3H3;1-4H,(H,10,11,12)