4-[(E)-3-[(2,4-dimethylphenyl)amino]-2-pyridin-1-ium-1-yl-3-sulfanyl-prop-2-enoyl]-N-oxidanyl-benzeneamine oxide

Systemtic Name: 4-[(E)-3-[(2,4-dimethylphenyl)amino]-2-pyridin-1-ium-1-yl-3-sulfanyl-prop-2-enoyl]-N-oxidanyl-benzeneamine oxide Openeye Name: 4-[(E)-3-(2,4-dimethylanilino)-2-pyridin-1-ium-1-yl-3-sulfanyl-prop-2-enoyl]-N-hydroxy-benzeneamine oxide CAS Name: 4-[(E)-3-(2,4-dimethylanilino)-3-mercapto-1-oxo-2-(1-pyridin-1-iumyl)prop-2-enyl]-N-hydroxybenzeneamine oxide IUPAC Name: 4-[(E)-3-(2,4-dimethylanilino)-2-pyridin-1-ium-1-yl-3-sulfanylprop-2-enoyl]-N-hydroxybenzeneamine oxide Traditional Name: 4-[(E)-3-(2,4-dimethylanilino)-3-mercapto-2-pyridin-1-ium-1-yl-acryloyl]-N-hydroxy-benzeneamine oxide Formula: C22H22N3O3S+ MolecularWeight: 408.49338

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)NC(=C(C(=O)C2=CC=C(C=C2)[NH+](O)[O-])[N+]3=CC=CC=C3)S)C

Isomeric SMILES

CC1=CC(=C(C=C1)N/C(=C(/C(=O)C2=CC=C(C=C2)[NH+](O)[O-])\[N+]3=CC=CC=C3)/S)C

InChI

InChI=1S/C22H21N3O3S/c1-15-6-11-19(16(2)14-15)23-22(29)20(24-12-4-3-5-13-24)21(26)17-7-9-18(10-8-17)25(27)28/h3-14,25,27H,1-2H3,(H-,23,26,29)/p+1