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

Systemtic Name: methyl 2-[6-azanyl-3,5-dicyano-4-(2-methylpropyl)pyridin-1-ium-2-yl]sulfanylethanoate Openeye Name: methyl 2-(6-amino-3,5-dicyano-4-isobutyl-pyridin-1-ium-2-yl)sulfanylacetate CAS Name: 2-[[6-amino-3,5-dicyano-4-(2-methylpropyl)-2-pyridin-1-iumyl]thio]acetic acid methyl ester IUPAC Name: methyl 2-[6-amino-3,5-dicyano-4-(2-methylpropyl)pyridin-1-ium-2-yl]sulfanylacetate Traditional Name: 2-[(6-amino-3,5-dicyano-4-isobutyl-pyridin-1-ium-2-yl)thio]acetic acid methyl ester Formula: C14H17N4O2S+ MolecularWeight: 305.37538

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC1=C(C(=[NH+]C(=C1C#N)SCC(=O)OC)N)C#N

Isomeric SMILES

CC(C)CC1=C(C(=[NH+]C(=C1C#N)SCC(=O)OC)N)C#N

InChI

InChI=1S/C14H16N4O2S/c1-8(2)4-9-10(5-15)13(17)18-14(11(9)6-16)21-7-12(19)20-3/h8H,4,7H2,1-3H3,(H2,17,18)/p+1