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

Systemtic Name: 2-[6-azanyl-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)pyridin-1-ium-2-yl]sulfanylethanoate Openeye Name: 2-[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)pyridin-1-ium-2-yl]sulfanylacetate CAS Name: 2-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridin-1-iumyl]thio]acetate IUPAC Name: 2-[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)pyridin-1-ium-2-yl]sulfanylacetate Traditional Name: 2-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)pyridin-1-ium-2-yl]thio]acetate Formula: C18H16N4O5S MolecularWeight: 400.40844

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=CC(=C1OC)OC)C2=C(C(=[NH+]C(=C2C#N)SCC(=O)[O-])N)C#N

Isomeric SMILES

COC1=CC(=CC(=C1OC)OC)C2=C(C(=[NH+]C(=C2C#N)SCC(=O)[O-])N)C#N

InChI

InChI=1S/C18H16N4O5S/c1-25-12-4-9(5-13(26-2)16(12)27-3)15-10(6-19)17(21)22-18(11(15)7-20)28-8-14(23)24/h4-5H,8H2,1-3H3,(H2,21,22)(H,23,24)