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

Systemtic Name: (phenylmethyl) 2-[6-azanyl-3,5-dicyano-4-(4-hydroxyphenyl)pyridin-1-ium-2-yl]sulfanylethanoate Openeye Name: benzyl 2-[6-amino-3,5-dicyano-4-(4-hydroxyphenyl)pyridin-1-ium-2-yl]sulfanylacetate CAS Name: 2-[[6-amino-3,5-dicyano-4-(4-hydroxyphenyl)-2-pyridin-1-iumyl]thio]acetic acid (phenylmethyl) ester IUPAC Name: benzyl 2-[6-amino-3,5-dicyano-4-(4-hydroxyphenyl)pyridin-1-ium-2-yl]sulfanylacetate Traditional Name: 2-[[6-amino-3,5-dicyano-4-(4-hydroxyphenyl)pyridin-1-ium-2-yl]thio]acetic acid benzyl ester Formula: C22H17N4O3S+ MolecularWeight: 417.46038

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)COC(=O)CSC2=C(C(=C(C(=[NH+]2)N)C#N)C3=CC=C(C=C3)O)C#N

Isomeric SMILES

C1=CC=C(C=C1)COC(=O)CSC2=C(C(=C(C(=[NH+]2)N)C#N)C3=CC=C(C=C3)O)C#N

InChI

InChI=1S/C22H16N4O3S/c23-10-17-20(15-6-8-16(27)9-7-15)18(11-24)22(26-21(17)25)30-13-19(28)29-12-14-4-2-1-3-5-14/h1-9,27H,12-13H2,(H2,25,26)/p+1