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

Systemtic Name: phenyl 2-(6-azanyl-3,5-dicyano-4-phenyl-pyridin-1-ium-2-yl)sulfanylethanoate Openeye Name: phenyl 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 phenyl ester IUPAC Name: phenyl 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 phenyl ester Formula: C21H15N4O2S+ MolecularWeight: 387.4344

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C2=C(C(=[NH+]C(=C2C#N)SCC(=O)OC3=CC=CC=C3)N)C#N

Isomeric SMILES

C1=CC=C(C=C1)C2=C(C(=[NH+]C(=C2C#N)SCC(=O)OC3=CC=CC=C3)N)C#N

InChI

InChI=1S/C21H14N4O2S/c22-11-16-19(14-7-3-1-4-8-14)17(12-23)21(25-20(16)24)28-13-18(26)27-15-9-5-2-6-10-15/h1-10H,13H2,(H2,24,25)/p+1