dimethyl 2-[2-[[3-(phenylmethyl)-1H-benzimidazol-3-ium-2-yl]sulfanyl]ethanoylamino]benzene-1,4-dicarboxylate

Systemtic Name: dimethyl 2-[2-[[3-(phenylmethyl)-1H-benzimidazol-3-ium-2-yl]sulfanyl]ethanoylamino]benzene-1,4-dicarboxylate Openeye Name: dimethyl 2-[[2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate CAS Name: 2-[[1-oxo-2-[[3-(phenylmethyl)-1H-benzimidazol-3-ium-2-yl]thio]ethyl]amino]benzene-1,4-dicarboxylic acid dimethyl ester IUPAC Name: dimethyl 2-[[2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate Traditional Name: 2-[[2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)thio]acetyl]amino]benzene-1,4-dicarboxylic acid dimethyl ester Formula: C26H24N3O5S+ MolecularWeight: 490.55086

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=C(C=C1)C(=O)OC)NC(=O)CSC2=[N+](C3=CC=CC=C3N2)CC4=CC=CC=C4

Isomeric SMILES

COC(=O)C1=CC(=C(C=C1)C(=O)OC)NC(=O)CSC2=[N+](C3=CC=CC=C3N2)CC4=CC=CC=C4

InChI

InChI=1S/C26H23N3O5S/c1-33-24(31)18-12-13-19(25(32)34-2)21(14-18)27-23(30)16-35-26-28-20-10-6-7-11-22(20)29(26)15-17-8-4-3-5-9-17/h3-14H,15-16H2,1-2H3,(H,27,30,32)/p+1