[2-[(E)-2-(4-tert-butylphenyl)ethenyl]-4-methyl-3-nitro-6-oxidanylidene-pyridin-1-yl] propane-1-sulfonate

Systemtic Name: [2-[(E)-2-(4-tert-butylphenyl)ethenyl]-4-methyl-3-nitro-6-oxidanylidene-pyridin-1-yl] propane-1-sulfonate Openeye Name: [2-[(E)-2-(4-tert-butylphenyl)vinyl]-4-methyl-3-nitro-6-oxo-1-pyridyl] propane-1-sulfonate CAS Name: 1-propanesulfonic acid IUPAC Name: [2-[(E)-2-(4-tert-butylphenyl)ethenyl]-4-methyl-3-nitro-6-oxopyridin-1-yl] propane-1-sulfonate Traditional Name: propane-1-sulfonic acid [2-[(E)-2-(4-tert-butylphenyl)vinyl]-6-keto-4-methyl-3-nitro-1-pyridyl] ester Formula: C21H26N2O6S MolecularWeight: 434.50594

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Descriptors Computed from Structure

Canonical SMILES:

CCCS(=O)(=O)ON1C(=O)C=C(C(=C1C=CC2=CC=C(C=C2)C(C)(C)C)[N+](=O)[O-])C

Isomeric SMILES

CCCS(=O)(=O)ON1C(=O)C=C(C(=C1/C=C/C2=CC=C(C=C2)C(C)(C)C)[N+](=O)[O-])C

InChI

InChI=1S/C21H26N2O6S/c1-6-13-30(27,28)29-22-18(20(23(25)26)15(2)14-19(22)24)12-9-16-7-10-17(11-8-16)21(3,4)5/h7-12,14H,6,13H2,1-5H3/b12-9+