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

Systemtic Name: (phenylmethyl) 2-(6-azanyl-3,5-dicyano-4-phenyl-pyridin-1-ium-2-yl)sulfanylethanoate Openeye Name: benzyl 2-(6-amino-3,5-dicyano-4-phenyl-pyridin-1-ium-2-yl)sulfanylacetate CAS Name: 2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridin-1-iumyl)thio]acetic acid (phenylmethyl) ester IUPAC Name: benzyl 2-(6-amino-3,5-dicyano-4-phenylpyridin-1-ium-2-yl)sulfanylacetate Traditional Name: 2-[(6-amino-3,5-dicyano-4-phenyl-pyridin-1-ium-2-yl)thio]acetic acid benzyl ester Formula: C22H17N4O2S+ MolecularWeight: 401.46098

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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=CC=C3)C#N

Isomeric SMILES

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

InChI

InChI=1S/C22H16N4O2S/c23-11-17-20(16-9-5-2-6-10-16)18(12-24)22(26-21(17)25)29-14-19(27)28-13-15-7-3-1-4-8-15/h1-10H,13-14H2,(H2,25,26)/p+1