ethyl 2-[2-[[3-(phenylmethyl)-1H-benzimidazol-3-ium-2-yl]sulfanyl]ethanoylamino]benzoate

Systemtic Name: ethyl 2-[2-[[3-(phenylmethyl)-1H-benzimidazol-3-ium-2-yl]sulfanyl]ethanoylamino]benzoate Openeye Name: ethyl 2-[[2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetyl]amino]benzoate CAS Name: 2-[[1-oxo-2-[[3-(phenylmethyl)-1H-benzimidazol-3-ium-2-yl]thio]ethyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 2-[[2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetyl]amino]benzoate Traditional Name: 2-[[2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)thio]acetyl]amino]benzoic acid ethyl ester Formula: C25H24N3O3S+ MolecularWeight: 446.54136

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=CC=C1NC(=O)CSC2=[N+](C3=CC=CC=C3N2)CC4=CC=CC=C4

Isomeric SMILES

CCOC(=O)C1=CC=CC=C1NC(=O)CSC2=[N+](C3=CC=CC=C3N2)CC4=CC=CC=C4

InChI

InChI=1S/C25H23N3O3S/c1-2-31-24(30)19-12-6-7-13-20(19)26-23(29)17-32-25-27-21-14-8-9-15-22(21)28(25)16-18-10-4-3-5-11-18/h3-15H,2,16-17H2,1H3,(H,26,29,30)/p+1