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

Systemtic Name: (phenylmethyl) 2-(6-azanyl-3,5-dicyano-4-ethyl-pyridin-1-ium-2-yl)sulfanylethanoate Openeye Name: benzyl 2-(6-amino-3,5-dicyano-4-ethyl-pyridin-1-ium-2-yl)sulfanylacetate CAS Name: 2-[(6-amino-3,5-dicyano-4-ethyl-2-pyridin-1-iumyl)thio]acetic acid (phenylmethyl) ester IUPAC Name: benzyl 2-(6-amino-3,5-dicyano-4-ethylpyridin-1-ium-2-yl)sulfanylacetate Traditional Name: 2-[(6-amino-3,5-dicyano-4-ethyl-pyridin-1-ium-2-yl)thio]acetic acid benzyl ester Formula: C18H17N4O2S+ MolecularWeight: 353.41818

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(C(=[NH+]C(=C1C#N)SCC(=O)OCC2=CC=CC=C2)N)C#N

Isomeric SMILES

CCC1=C(C(=[NH+]C(=C1C#N)SCC(=O)OCC2=CC=CC=C2)N)C#N

InChI

InChI=1S/C18H16N4O2S/c1-2-13-14(8-19)17(21)22-18(15(13)9-20)25-11-16(23)24-10-12-6-4-3-5-7-12/h3-7H,2,10-11H2,1H3,(H2,21,22)/p+1