bis[(2-methylphenyl)methyl]-[1-(phenylcarbonyloxy)ethyl]azanium; 3-nitrobenzenesulfonate

Systemtic Name: bis[(2-methylphenyl)methyl]-[1-(phenylcarbonyloxy)ethyl]azanium; 3-nitrobenzenesulfonate Openeye Name: 1-benzoyloxyethyl-bis(o-tolylmethyl)ammonium; 3-nitrobenzenesulfonate CAS Name: 1-benzoyloxyethyl-bis[(2-methylphenyl)methyl]ammonium; 3-nitrobenzenesulfonate IUPAC Name: 1-benzoyloxyethyl-bis[(2-methylphenyl)methyl]azanium; 3-nitrobenzenesulfonate Traditional Name: 1-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+](CC2=CC=CC=C2C)C(C)OC(=O)C3=CC=CC=C3.C1=CC(=CC(=C1)S(=O)(=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CC1=CC=CC=C1C[NH+](CC2=CC=CC=C2C)C(C)OC(=O)C3=CC=CC=C3.C1=CC(=CC(=C1)S(=O)(=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C25H27NO2.C6H5NO5S/c1-19-11-7-9-15-23(19)17-26(18-24-16-10-8-12-20(24)2)21(3)28-25(27)22-13-5-4-6-14-22;8-7(9)5-2-1-3-6(4-5)13(10,11)12/h4-16,21H,17-18H2,1-3H3;1-4H,(H,10,11,12)