4-methylbenzenesulfonate; (6R)-8-methyl-8-(5-nitropyridin-2-yl)-6-phenyl-8-azoniabicyclo[3.2.1]oct-3-en-2-one

Systemtic Name: 4-methylbenzenesulfonate; (6R)-8-methyl-8-(5-nitropyridin-2-yl)-6-phenyl-8-azoniabicyclo[3.2.1]oct-3-en-2-one Openeye Name: 4-methylbenzenesulfonate; (6R)-8-methyl-8-(5-nitro-2-pyridyl)-6-phenyl-8-azoniabicyclo[3.2.1]oct-3-en-2-one CAS Name: 4-methylbenzenesulfonate; (6R)-8-methyl-8-(5-nitro-2-pyridinyl)-6-phenyl-8-azoniabicyclo[3.2.1]oct-3-en-2-one IUPAC Name: 4-methylbenzenesulfonate; (6R)-8-methyl-8-(5-nitropyridin-2-yl)-6-phenyl-8-azoniabicyclo[3.2.1]oct-3-en-2-one Traditional Name: (6R)-8-methyl-8-(5-nitro-2-pyridyl)-6-phenyl-8-azoniabicyclo[3.2.1]oct-3-en-2-one tosylate Formula: C26H25N3O6S MolecularWeight: 507.5582

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1(C2CC(C1C=CC2=O)C3=CC=CC=C3)C4=NC=C(C=C4)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1(C2C[C@@H](C1C=CC2=O)C3=CC=CC=C3)C4=NC=C(C=C4)[N+](=O)[O-]

InChI

InChI=1S/C19H18N3O3.C7H8O3S/c1-22(19-10-7-14(12-20-19)21(24)25)16-8-9-18(23)17(22)11-15(16)13-5-3-2-4-6-13;1-6-2-4-7(5-3-6)11(8,9)10/h2-10,12,15-17H,11H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/t15-,16?,17?,22?;/m1./s1