butyl 4-[2-[[3-(phenylsulfonyl)-1H-benzimidazol-3-ium-2-yl]sulfanyl]ethanoylamino]benzoate

Systemtic Name: butyl 4-[2-[[3-(phenylsulfonyl)-1H-benzimidazol-3-ium-2-yl]sulfanyl]ethanoylamino]benzoate Openeye Name: butyl 4-[[2-[[3-(benzenesulfonyl)-1H-benzimidazol-3-ium-2-yl]sulfanyl]acetyl]amino]benzoate CAS Name: 4-[[2-[[3-(benzenesulfonyl)-1H-benzimidazol-3-ium-2-yl]thio]-1-oxoethyl]amino]benzoic acid butyl ester IUPAC Name: butyl 4-[[2-[[3-(benzenesulfonyl)-1H-benzimidazol-3-ium-2-yl]sulfanyl]acetyl]amino]benzoate Traditional Name: 4-[[2-[(3-besyl-1H-benzimidazol-3-ium-2-yl)thio]acetyl]amino]benzoic acid butyl ester Formula: C26H26N3O5S2+ MolecularWeight: 524.63174

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC(=O)C1=CC=C(C=C1)NC(=O)CSC2=[N+](C3=CC=CC=C3N2)S(=O)(=O)C4=CC=CC=C4

Isomeric SMILES

CCCCOC(=O)C1=CC=C(C=C1)NC(=O)CSC2=[N+](C3=CC=CC=C3N2)S(=O)(=O)C4=CC=CC=C4

InChI

InChI=1S/C26H25N3O5S2/c1-2-3-17-34-25(31)19-13-15-20(16-14-19)27-24(30)18-35-26-28-22-11-7-8-12-23(22)29(26)36(32,33)21-9-5-4-6-10-21/h4-16H,2-3,17-18H2,1H3,(H,27,30,31)/p+1