[2-[(E)-2-(4-tert-butylphenyl)ethenyl]-4-methyl-3,5-dinitro-6-oxidanylidene-pyridin-1-yl] butane-1-sulfonate

Systemtic Name: [2-[(E)-2-(4-tert-butylphenyl)ethenyl]-4-methyl-3,5-dinitro-6-oxidanylidene-pyridin-1-yl] butane-1-sulfonate Openeye Name: [2-[(E)-2-(4-tert-butylphenyl)vinyl]-4-methyl-3,5-dinitro-6-oxo-1-pyridyl] butane-1-sulfonate CAS Name: 1-butanesulfonic acid IUPAC Name: [2-[(E)-2-(4-tert-butylphenyl)ethenyl]-4-methyl-3,5-dinitro-6-oxopyridin-1-yl] butane-1-sulfonate Traditional Name: butane-1-sulfonic acid [2-[(E)-2-(4-tert-butylphenyl)vinyl]-6-keto-4-methyl-3,5-dinitro-1-pyridyl] ester Formula: C22H27N3O8S MolecularWeight: 493.53008

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Descriptors Computed from Structure

Canonical SMILES:

CCCCS(=O)(=O)ON1C(=C(C(=C(C1=O)[N+](=O)[O-])C)[N+](=O)[O-])C=CC2=CC=C(C=C2)C(C)(C)C

Isomeric SMILES

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

InChI

InChI=1S/C22H27N3O8S/c1-6-7-14-34(31,32)33-23-18(13-10-16-8-11-17(12-9-16)22(3,4)5)19(24(27)28)15(2)20(21(23)26)25(29)30/h8-13H,6-7,14H2,1-5H3/b13-10+