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

Systemtic Name: bis[(2-methylphenyl)methyl]-[2-(phenylcarbonyloxy)ethyl]azanium; 3-nitrobenzenesulfonate Openeye Name: 2-benzoyloxyethyl-bis(o-tolylmethyl)ammonium; 3-nitrobenzenesulfonate CAS Name: 2-benzoyloxyethyl-bis[(2-methylphenyl)methyl]ammonium; 3-nitrobenzenesulfonate IUPAC Name: 2-benzoyloxyethyl-bis[(2-methylphenyl)methyl]azanium; 3-nitrobenzenesulfonate Traditional Name: 2-benzoyloxyethyl-bis(2-methylbenzyl)ammonium; 3-nitrobesylate Formula: C31H32N2O7S MolecularWeight: 576.65998

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1C[NH+](CCOC(=O)C2=CC=CC=C2)CC3=CC=CC=C3C.C1=CC(=CC(=C1)S(=O)(=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CC1=CC=CC=C1C[NH+](CCOC(=O)C2=CC=CC=C2)CC3=CC=CC=C3C.C1=CC(=CC(=C1)S(=O)(=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C25H27NO2.C6H5NO5S/c1-20-10-6-8-14-23(20)18-26(19-24-15-9-7-11-21(24)2)16-17-28-25(27)22-12-4-3-5-13-22;8-7(9)5-2-1-3-6(4-5)13(10,11)12/h3-15H,16-19H2,1-2H3;1-4H,(H,10,11,12)