propan-2-yl 2-azanyl-5-cyano-6-(cyanomethylsulfanyl)-4-(3,4,5-trimethoxyphenyl)pyridin-1-ium-3-carboxylate

Systemtic Name: propan-2-yl 2-azanyl-5-cyano-6-(cyanomethylsulfanyl)-4-(3,4,5-trimethoxyphenyl)pyridin-1-ium-3-carboxylate Openeye Name: isopropyl 2-amino-5-cyano-6-(cyanomethylsulfanyl)-4-(3,4,5-trimethoxyphenyl)pyridin-1-ium-3-carboxylate CAS Name: 2-amino-5-cyano-6-(cyanomethylthio)-4-(3,4,5-trimethoxyphenyl)-3-pyridin-1-iumcarboxylic acid propan-2-yl ester IUPAC Name: propan-2-yl 2-amino-5-cyano-6-(cyanomethylsulfanyl)-4-(3,4,5-trimethoxyphenyl)pyridin-1-ium-3-carboxylate Traditional Name: 2-amino-5-cyano-6-(cyanomethylthio)-4-(3,4,5-trimethoxyphenyl)pyridin-1-ium-3-carboxylic acid isopropyl ester Formula: C21H23N4O5S+ MolecularWeight: 443.49612

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)OC(=O)C1=C([NH+]=C(C(=C1C2=CC(=C(C(=C2)OC)OC)OC)C#N)SCC#N)N

Isomeric SMILES

CC(C)OC(=O)C1=C([NH+]=C(C(=C1C2=CC(=C(C(=C2)OC)OC)OC)C#N)SCC#N)N

InChI

InChI=1S/C21H22N4O5S/c1-11(2)30-21(26)17-16(13(10-23)20(25-19(17)24)31-7-6-22)12-8-14(27-3)18(29-5)15(9-12)28-4/h8-9,11H,7H2,1-5H3,(H2,24,25)/p+1