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

Systemtic Name: ethyl 2-[6-azanyl-3,5-dicyano-4-(4-ethoxyphenyl)pyridin-1-ium-2-yl]sulfanylethanoate Openeye Name: ethyl 2-[6-amino-3,5-dicyano-4-(4-ethoxyphenyl)pyridin-1-ium-2-yl]sulfanylacetate CAS Name: 2-[[6-amino-3,5-dicyano-4-(4-ethoxyphenyl)-2-pyridin-1-iumyl]thio]acetic acid ethyl ester IUPAC Name: ethyl 2-[6-amino-3,5-dicyano-4-(4-ethoxyphenyl)pyridin-1-ium-2-yl]sulfanylacetate Traditional Name: 2-[(6-amino-3,5-dicyano-4-p-phenetyl-pyridin-1-ium-2-yl)thio]acetic acid ethyl ester Formula: C19H19N4O3S+ MolecularWeight: 383.44416

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC=C(C=C1)C2=C(C(=[NH+]C(=C2C#N)SCC(=O)OCC)N)C#N

Isomeric SMILES

CCOC1=CC=C(C=C1)C2=C(C(=[NH+]C(=C2C#N)SCC(=O)OCC)N)C#N

InChI

InChI=1S/C19H18N4O3S/c1-3-25-13-7-5-12(6-8-13)17-14(9-20)18(22)23-19(15(17)10-21)27-11-16(24)26-4-2/h5-8H,3-4,11H2,1-2H3,(H2,22,23)/p+1