[2-(2-acetamidoethyl)phenyl]methyl-dimethyl-azanium; 3-nitrobenzenesulfonate

Systemtic Name: [2-(2-acetamidoethyl)phenyl]methyl-dimethyl-azanium; 3-nitrobenzenesulfonate Openeye Name: [2-(2-acetamidoethyl)phenyl]methyl-dimethyl-ammonium; 3-nitrobenzenesulfonate CAS Name: [2-(2-acetamidoethyl)phenyl]methyl-dimethylammonium; 3-nitrobenzenesulfonate IUPAC Name: [2-(2-acetamidoethyl)phenyl]methyl-dimethylazanium; 3-nitrobenzenesulfonate Traditional Name: [2-(2-acetamidoethyl)benzyl]-dimethyl-ammonium; 3-nitrobesylate Formula: C19H25N3O6S MolecularWeight: 423.4833

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NCCC1=CC=CC=C1C[NH+](C)C.C1=CC(=CC(=C1)S(=O)(=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CC(=O)NCCC1=CC=CC=C1C[NH+](C)C.C1=CC(=CC(=C1)S(=O)(=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C13H20N2O.C6H5NO5S/c1-11(16)14-9-8-12-6-4-5-7-13(12)10-15(2)3;8-7(9)5-2-1-3-6(4-5)13(10,11)12/h4-7H,8-10H2,1-3H3,(H,14,16);1-4H,(H,10,11,12)