methyl 2-(6-azanyl-3,5-dicyano-4-phenyl-pyridin-1-ium-2-yl)sulfanylethanoate

Systemtic Name: methyl 2-(6-azanyl-3,5-dicyano-4-phenyl-pyridin-1-ium-2-yl)sulfanylethanoate Openeye Name: methyl 2-(6-amino-3,5-dicyano-4-phenyl-pyridin-1-ium-2-yl)sulfanylacetate CAS Name: 2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridin-1-iumyl)thio]acetic acid methyl ester IUPAC Name: methyl 2-(6-amino-3,5-dicyano-4-phenylpyridin-1-ium-2-yl)sulfanylacetate Traditional Name: 2-[(6-amino-3,5-dicyano-4-phenyl-pyridin-1-ium-2-yl)thio]acetic acid methyl ester Formula: C16H13N4O2S+ MolecularWeight: 325.36502

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CSC1=C(C(=C(C(=[NH+]1)N)C#N)C2=CC=CC=C2)C#N

Isomeric SMILES

COC(=O)CSC1=C(C(=C(C(=[NH+]1)N)C#N)C2=CC=CC=C2)C#N

InChI

InChI=1S/C16H12N4O2S/c1-22-13(21)9-23-16-12(8-18)14(10-5-3-2-4-6-10)11(7-17)15(19)20-16/h2-6H,9H2,1H3,(H2,19,20)/p+1