3-(3,5-ditert-butyl-4-oxidanyl-phenyl)carbonyloxypropyl-dimethyl-(phenylmethyl)azanium; 3-nitrobenzenesulfonate

Systemtic Name: 3-(3,5-ditert-butyl-4-oxidanyl-phenyl)carbonyloxypropyl-dimethyl-(phenylmethyl)azanium; 3-nitrobenzenesulfonate Openeye Name: benzyl-[3-(3,5-ditert-butyl-4-hydroxy-benzoyl)oxypropyl]-dimethyl-ammonium; 3-nitrobenzenesulfonate CAS Name: 3-[(3,5-ditert-butyl-4-hydroxyphenyl)-oxomethoxy]propyl-dimethyl-(phenylmethyl)ammonium; 3-nitrobenzenesulfonate IUPAC Name: benzyl-[3-(3,5-ditert-butyl-4-hydroxybenzoyl)oxypropyl]-dimethylazanium; 3-nitrobenzenesulfonate Traditional Name: benzyl-[3-(3,5-ditert-butyl-4-hydroxy-benzoyl)oxypropyl]-dimethyl-ammonium; 3-nitrobesylate Formula: C33H44N2O8S MolecularWeight: 628.77606

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C(=O)OCCC[N+](C)(C)CC2=CC=CC=C2.C1=CC(=CC(=C1)S(=O)(=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C(=O)OCCC[N+](C)(C)CC2=CC=CC=C2.C1=CC(=CC(=C1)S(=O)(=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C27H39NO3.C6H5NO5S/c1-26(2,3)22-17-21(18-23(24(22)29)27(4,5)6)25(30)31-16-12-15-28(7,8)19-20-13-10-9-11-14-20;8-7(9)5-2-1-3-6(4-5)13(10,11)12/h9-11,13-14,17-18H,12,15-16,19H2,1-8H3;1-4H,(H,10,11,12)