ethyl 2-[(3-cyano-4,6-dimethyl-pyridin-1-ium-2-yl)sulfanylmethyl]benzoate

Systemtic Name: ethyl 2-[(3-cyano-4,6-dimethyl-pyridin-1-ium-2-yl)sulfanylmethyl]benzoate Openeye Name: ethyl 2-[(3-cyano-4,6-dimethyl-pyridin-1-ium-2-yl)sulfanylmethyl]benzoate CAS Name: 2-[[(3-cyano-4,6-dimethyl-2-pyridin-1-iumyl)thio]methyl]benzoic acid ethyl ester IUPAC Name: ethyl 2-[(3-cyano-4,6-dimethylpyridin-1-ium-2-yl)sulfanylmethyl]benzoate Traditional Name: 2-[[(3-cyano-4,6-dimethyl-pyridin-1-ium-2-yl)thio]methyl]benzoic acid ethyl ester Formula: C18H19N2O2S+ MolecularWeight: 327.42066

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=CC=C1CSC2=C(C(=CC(=[NH+]2)C)C)C#N

Isomeric SMILES

CCOC(=O)C1=CC=CC=C1CSC2=C(C(=CC(=[NH+]2)C)C)C#N

InChI

InChI=1S/C18H18N2O2S/c1-4-22-18(21)15-8-6-5-7-14(15)11-23-17-16(10-19)12(2)9-13(3)20-17/h5-9H,4,11H2,1-3H3/p+1