dimethyl 5-[3-[2-(3-cyano-4,6-dimethyl-pyridin-1-ium-2-yl)sulfanylethanoyl]-2,5-dimethyl-pyrrol-1-yl]benzene-1,3-dicarboxylate

Systemtic Name: dimethyl 5-[3-[2-(3-cyano-4,6-dimethyl-pyridin-1-ium-2-yl)sulfanylethanoyl]-2,5-dimethyl-pyrrol-1-yl]benzene-1,3-dicarboxylate Openeye Name: dimethyl 5-[3-[2-(3-cyano-4,6-dimethyl-pyridin-1-ium-2-yl)sulfanylacetyl]-2,5-dimethyl-pyrrol-1-yl]benzene-1,3-dicarboxylate CAS Name: 5-[3-[2-[(3-cyano-4,6-dimethyl-2-pyridin-1-iumyl)thio]-1-oxoethyl]-2,5-dimethyl-1-pyrrolyl]benzene-1,3-dicarboxylic acid dimethyl ester IUPAC Name: dimethyl 5-[3-[2-(3-cyano-4,6-dimethylpyridin-1-ium-2-yl)sulfanylacetyl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylate Traditional Name: 5-[3-[2-[(3-cyano-4,6-dimethyl-pyridin-1-ium-2-yl)thio]acetyl]-2,5-dimethyl-pyrrol-1-yl]benzene-1,3-dicarboxylic acid dimethyl ester Formula: C26H26N3O5S+ MolecularWeight: 492.56674

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=[NH+]C(=C1C#N)SCC(=O)C2=C(N(C(=C2)C)C3=CC(=CC(=C3)C(=O)OC)C(=O)OC)C)C

Isomeric SMILES

CC1=CC(=[NH+]C(=C1C#N)SCC(=O)C2=C(N(C(=C2)C)C3=CC(=CC(=C3)C(=O)OC)C(=O)OC)C)C

InChI

InChI=1S/C26H25N3O5S/c1-14-7-15(2)28-24(22(14)12-27)35-13-23(30)21-8-16(3)29(17(21)4)20-10-18(25(31)33-5)9-19(11-20)26(32)34-6/h7-11H,13H2,1-6H3/p+1