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

Systemtic Name: methyl 2-(6-azanyl-3,5-dicyano-4-propan-2-yl-pyridin-1-ium-2-yl)sulfanylethanoate Openeye Name: methyl 2-(6-amino-3,5-dicyano-4-isopropyl-pyridin-1-ium-2-yl)sulfanylacetate CAS Name: 2-[(6-amino-3,5-dicyano-4-propan-2-yl-2-pyridin-1-iumyl)thio]acetic acid methyl ester IUPAC Name: methyl 2-(6-amino-3,5-dicyano-4-propan-2-ylpyridin-1-ium-2-yl)sulfanylacetate Traditional Name: 2-[(6-amino-3,5-dicyano-4-isopropyl-pyridin-1-ium-2-yl)thio]acetic acid methyl ester Formula: C13H15N4O2S+ MolecularWeight: 291.3488

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1=C(C(=[NH+]C(=C1C#N)SCC(=O)OC)N)C#N

Isomeric SMILES

CC(C)C1=C(C(=[NH+]C(=C1C#N)SCC(=O)OC)N)C#N

InChI

InChI=1S/C13H14N4O2S/c1-7(2)11-8(4-14)12(16)17-13(9(11)5-15)20-6-10(18)19-3/h7H,6H2,1-3H3,(H2,16,17)/p+1