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

Systemtic Name: butyl 4-[2-[[3-(phenylmethyl)-1H-benzimidazol-3-ium-2-yl]sulfanyl]ethanoylamino]benzoate Openeye Name: butyl 4-[[2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetyl]amino]benzoate CAS Name: 4-[[1-oxo-2-[[3-(phenylmethyl)-1H-benzimidazol-3-ium-2-yl]thio]ethyl]amino]benzoic acid butyl ester IUPAC Name: butyl 4-[[2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetyl]amino]benzoate Traditional Name: 4-[[2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)thio]acetyl]amino]benzoic acid butyl ester Formula: C27H28N3O3S+ MolecularWeight: 474.59452

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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)CC4=CC=CC=C4

Isomeric SMILES

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

InChI

InChI=1S/C27H27N3O3S/c1-2-3-17-33-26(32)21-13-15-22(16-14-21)28-25(31)19-34-27-29-23-11-7-8-12-24(23)30(27)18-20-9-5-4-6-10-20/h4-16H,2-3,17-19H2,1H3,(H,28,31,32)/p+1