2-(3,5-ditert-butyl-4-oxidanyl-phenyl)carbonyloxyethyl-bis[(2-methylphenyl)methyl]azanium; 3-nitrobenzenesulfonate

Systemtic Name: 2-(3,5-ditert-butyl-4-oxidanyl-phenyl)carbonyloxyethyl-bis[(2-methylphenyl)methyl]azanium; 3-nitrobenzenesulfonate Openeye Name: 2-(3,5-ditert-butyl-4-hydroxy-benzoyl)oxyethyl-bis(o-tolylmethyl)ammonium; 3-nitrobenzenesulfonate CAS Name: 2-[(3,5-ditert-butyl-4-hydroxyphenyl)-oxomethoxy]ethyl-bis[(2-methylphenyl)methyl]ammonium; 3-nitrobenzenesulfonate IUPAC Name: 2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyethyl-bis[(2-methylphenyl)methyl]azanium; 3-nitrobenzenesulfonate Traditional Name: 2-(3,5-ditert-butyl-4-hydroxy-benzoyl)oxyethyl-bis(2-methylbenzyl)ammonium; 3-nitrobesylate Formula: C39H48N2O8S MolecularWeight: 704.87202

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Descriptors Computed from Structure

Canonical SMILES:

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

InChI

InChI=1S/C33H43NO3.C6H5NO5S/c1-23-13-9-11-15-25(23)21-34(22-26-16-12-10-14-24(26)2)17-18-37-31(36)27-19-28(32(3,4)5)30(35)29(20-27)33(6,7)8;8-7(9)5-2-1-3-6(4-5)13(10,11)12/h9-16,19-20,35H,17-18,21-22H2,1-8H3;1-4H,(H,10,11,12)