dimethyl 2-[2-(3-cyano-4,6-dimethyl-pyridin-1-ium-2-yl)sulfanylethanoylamino]benzene-1,4-dicarboxylate

Systemtic Name: dimethyl 2-[2-(3-cyano-4,6-dimethyl-pyridin-1-ium-2-yl)sulfanylethanoylamino]benzene-1,4-dicarboxylate Openeye Name: dimethyl 2-[[2-(3-cyano-4,6-dimethyl-pyridin-1-ium-2-yl)sulfanylacetyl]amino]benzene-1,4-dicarboxylate CAS Name: 2-[[2-[(3-cyano-4,6-dimethyl-2-pyridin-1-iumyl)thio]-1-oxoethyl]amino]benzene-1,4-dicarboxylic acid dimethyl ester IUPAC Name: dimethyl 2-[[2-(3-cyano-4,6-dimethylpyridin-1-ium-2-yl)sulfanylacetyl]amino]benzene-1,4-dicarboxylate Traditional Name: 2-[[2-[(3-cyano-4,6-dimethyl-pyridin-1-ium-2-yl)thio]acetyl]amino]benzene-1,4-dicarboxylic acid dimethyl ester Formula: C20H20N3O5S+ MolecularWeight: 414.4549

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=[NH+]C(=C1C#N)SCC(=O)NC2=C(C=CC(=C2)C(=O)OC)C(=O)OC)C

Isomeric SMILES

CC1=CC(=[NH+]C(=C1C#N)SCC(=O)NC2=C(C=CC(=C2)C(=O)OC)C(=O)OC)C

InChI

InChI=1S/C20H19N3O5S/c1-11-7-12(2)22-18(15(11)9-21)29-10-17(24)23-16-8-13(19(25)27-3)5-6-14(16)20(26)28-4/h5-8H,10H2,1-4H3,(H,23,24)/p+1