propan-2-yl 5-cyano-2-methyl-4-pyridin-1-ium-3-yl-6-sulfanyl-1,4-dihydropyridine-3-carboxylate

Systemtic Name: propan-2-yl 5-cyano-2-methyl-4-pyridin-1-ium-3-yl-6-sulfanyl-1,4-dihydropyridine-3-carboxylate Openeye Name: isopropyl 5-cyano-2-methyl-4-pyridin-1-ium-3-yl-6-sulfanyl-1,4-dihydropyridine-3-carboxylate CAS Name: 5-cyano-6-mercapto-2-methyl-4-(3-pyridin-1-iumyl)-1,4-dihydropyridine-3-carboxylic acid propan-2-yl ester IUPAC Name: propan-2-yl 5-cyano-2-methyl-4-pyridin-1-ium-3-yl-6-sulfanyl-1,4-dihydropyridine-3-carboxylate Traditional Name: 5-cyano-6-mercapto-2-methyl-4-pyridin-1-ium-3-yl-1,4-dihydropyridine-3-carboxylic acid isopropyl ester Formula: C16H18N3O2S+ MolecularWeight: 316.39802

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(C(=C(N1)S)C#N)C2=C[NH+]=CC=C2)C(=O)OC(C)C

Isomeric SMILES

CC1=C(C(C(=C(N1)S)C#N)C2=C[NH+]=CC=C2)C(=O)OC(C)C

InChI

InChI=1S/C16H17N3O2S/c1-9(2)21-16(20)13-10(3)19-15(22)12(7-17)14(13)11-5-4-6-18-8-11/h4-6,8-9,14,19,22H,1-3H3/p+1