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

Systemtic Name: 3-(3,5-ditert-butyl-4-oxidanyl-phenyl)carbonyloxypropyl-bis[(2-methylphenyl)methyl]azanium; 3-nitrobenzenesulfonate Openeye Name: 3-(3,5-ditert-butyl-4-hydroxy-benzoyl)oxypropyl-bis(o-tolylmethyl)ammonium; 3-nitrobenzenesulfonate CAS Name: 3-[(3,5-ditert-butyl-4-hydroxyphenyl)-oxomethoxy]propyl-bis[(2-methylphenyl)methyl]ammonium; 3-nitrobenzenesulfonate IUPAC Name: 3-(3,5-ditert-butyl-4-hydroxybenzoyl)oxypropyl-bis[(2-methylphenyl)methyl]azanium; 3-nitrobenzenesulfonate Traditional Name: 3-(3,5-ditert-butyl-4-hydroxy-benzoyl)oxypropyl-bis(2-methylbenzyl)ammonium; 3-nitrobesylate Formula: C40H50N2O8S MolecularWeight: 718.8986

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1C[NH+](CCCOC(=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+](CCCOC(=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/C34H45NO3.C6H5NO5S/c1-24-14-9-11-16-26(24)22-35(23-27-17-12-10-15-25(27)2)18-13-19-38-32(37)28-20-29(33(3,4)5)31(36)30(21-28)34(6,7)8;8-7(9)5-2-1-3-6(4-5)13(10,11)12/h9-12,14-17,20-21,36H,13,18-19,22-23H2,1-8H3;1-4H,(H,10,11,12)