5-[[2-butyl-1-[(cyclohexylamino)sulfanylcarbonylamino]benzimidazol-1-ium-1-yl]methyl]-2-phenyl-benzoic acid

Systemtic Name: 5-[[2-butyl-1-[(cyclohexylamino)sulfanylcarbonylamino]benzimidazol-1-ium-1-yl]methyl]-2-phenyl-benzoic acid Openeye Name: 5-[[2-butyl-1-[(cyclohexylamino)sulfanylcarbonylamino]benzimidazol-1-ium-1-yl]methyl]-2-phenyl-benzoic acid CAS Name: 5-[[2-butyl-1-[[[(cyclohexylamino)thio]-oxomethyl]amino]-1-benzimidazol-1-iumyl]methyl]-2-phenylbenzoic acid IUPAC Name: 5-[[2-butyl-1-[(cyclohexylamino)sulfanylcarbonylamino]benzimidazol-1-ium-1-yl]methyl]-2-phenylbenzoic acid Traditional Name: 5-[[2-butyl-1-[[(cyclohexylamino)thio]carbonylamino]benzimidazol-1-ium-1-yl]methyl]-2-phenyl-benzoic acid Formula: C32H37N4O3S+ MolecularWeight: 557.72618

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=NC2=CC=CC=C2[N+]1(CC3=CC(=C(C=C3)C4=CC=CC=C4)C(=O)O)NC(=O)SNC5CCCCC5

Isomeric SMILES

CCCCC1=NC2=CC=CC=C2[N+]1(CC3=CC(=C(C=C3)C4=CC=CC=C4)C(=O)O)NC(=O)SNC5CCCCC5

InChI

InChI=1S/C32H36N4O3S/c1-2-3-18-30-33-28-16-10-11-17-29(28)36(30,34-32(39)40-35-25-14-8-5-9-15-25)22-23-19-20-26(27(21-23)31(37)38)24-12-6-4-7-13-24/h4,6-7,10-13,16-17,19-21,25,35H,2-3,5,8-9,14-15,18,22H2,1H3,(H-,34,37,38,39)/p+1