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

Systemtic Name: 2-(2-ethylhexanoyloxy)ethyl-bis[(2-methylphenyl)methyl]azanium; 3-nitrobenzenesulfonate Openeye Name: 2-(2-ethylhexanoyloxy)ethyl-bis(o-tolylmethyl)ammonium; 3-nitrobenzenesulfonate CAS Name: 2-(2-ethyl-1-oxohexoxy)ethyl-bis[(2-methylphenyl)methyl]ammonium; 3-nitrobenzenesulfonate IUPAC Name: 2-(2-ethylhexanoyloxy)ethyl-bis[(2-methylphenyl)methyl]azanium; 3-nitrobenzenesulfonate Traditional Name: 2-(2-ethylhexanoyloxy)ethyl-bis(2-methylbenzyl)ammonium; 3-nitrobesylate Formula: C32H42N2O7S MolecularWeight: 598.75008

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C26H37NO2.C6H5NO5S/c1-5-7-14-23(6-2)26(28)29-18-17-27(19-24-15-10-8-12-21(24)3)20-25-16-11-9-13-22(25)4;8-7(9)5-2-1-3-6(4-5)13(10,11)12/h8-13,15-16,23H,5-7,14,17-20H2,1-4H3;1-4H,(H,10,11,12)