3-[(2,6-dimethylphenyl)amino]-1-(4-nitrophenyl)-2-pyridin-1-ium-1-yl-3-sulfanyl-prop-2-en-1-one

Systemtic Name: 3-[(2,6-dimethylphenyl)amino]-1-(4-nitrophenyl)-2-pyridin-1-ium-1-yl-3-sulfanyl-prop-2-en-1-one Openeye Name: 3-(2,6-dimethylanilino)-1-(4-nitrophenyl)-2-pyridin-1-ium-1-yl-3-sulfanyl-prop-2-en-1-one CAS Name: 3-(2,6-dimethylanilino)-3-mercapto-1-(4-nitrophenyl)-2-(1-pyridin-1-iumyl)-2-propen-1-one IUPAC Name: 3-(2,6-dimethylanilino)-1-(4-nitrophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylprop-2-en-1-one Traditional Name: 3-(2,6-dimethylanilino)-3-mercapto-1-(4-nitrophenyl)-2-pyridin-1-ium-1-yl-prop-2-en-1-one Formula: C22H20N3O3S+ MolecularWeight: 406.4775

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H19N3O3S/c1-15-7-6-8-16(2)19(15)23-22(29)20(24-13-4-3-5-14-24)21(26)17-9-11-18(12-10-17)25(27)28/h3-14H,1-2H3,(H-,23,26,29)/p+1