[4-methyl-2-[(E)-2-(4-nitrophenyl)ethenyl]-6-oxidanylidene-pyridin-1-yl] octane-1-sulfonate

Systemtic Name: [4-methyl-2-[(E)-2-(4-nitrophenyl)ethenyl]-6-oxidanylidene-pyridin-1-yl] octane-1-sulfonate Openeye Name: [4-methyl-2-[(E)-2-(4-nitrophenyl)vinyl]-6-oxo-1-pyridyl] octane-1-sulfonate CAS Name: 1-octanesulfonic acid IUPAC Name: [4-methyl-2-[(E)-2-(4-nitrophenyl)ethenyl]-6-oxopyridin-1-yl] octane-1-sulfonate Traditional Name: octane-1-sulfonic acid [2-keto-4-methyl-6-[(E)-2-(4-nitrophenyl)vinyl]-1-pyridyl] ester Formula: C22H28N2O6S MolecularWeight: 448.53252

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCS(=O)(=O)ON1C(=CC(=CC1=O)C)C=CC2=CC=C(C=C2)[N+](=O)[O-]

Isomeric SMILES

CCCCCCCCS(=O)(=O)ON1C(=CC(=CC1=O)C)/C=C/C2=CC=C(C=C2)[N+](=O)[O-]

InChI

InChI=1S/C22H28N2O6S/c1-3-4-5-6-7-8-15-31(28,29)30-23-21(16-18(2)17-22(23)25)14-11-19-9-12-20(13-10-19)24(26)27/h9-14,16-17H,3-8,15H2,1-2H3/b14-11+