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

Systemtic Name: methyl 2-[6-azanyl-4-(4-butoxyphenyl)-3,5-dicyano-pyridin-1-ium-2-yl]sulfanylethanoate Openeye Name: methyl 2-[6-amino-4-(4-butoxyphenyl)-3,5-dicyano-pyridin-1-ium-2-yl]sulfanylacetate CAS Name: 2-[[6-amino-4-(4-butoxyphenyl)-3,5-dicyano-2-pyridin-1-iumyl]thio]acetic acid methyl ester IUPAC Name: methyl 2-[6-amino-4-(4-butoxyphenyl)-3,5-dicyanopyridin-1-ium-2-yl]sulfanylacetate Traditional Name: 2-[[6-amino-4-(4-butoxyphenyl)-3,5-dicyano-pyridin-1-ium-2-yl]thio]acetic acid methyl ester Formula: C20H21N4O3S+ MolecularWeight: 397.47074

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=CC=C(C=C1)C2=C(C(=[NH+]C(=C2C#N)SCC(=O)OC)N)C#N

Isomeric SMILES

CCCCOC1=CC=C(C=C1)C2=C(C(=[NH+]C(=C2C#N)SCC(=O)OC)N)C#N

InChI

InChI=1S/C20H20N4O3S/c1-3-4-9-27-14-7-5-13(6-8-14)18-15(10-21)19(23)24-20(16(18)11-22)28-12-17(25)26-2/h5-8H,3-4,9,12H2,1-2H3,(H2,23,24)/p+1