2-[4-butanoyl-1-(diphenylmethyl)-3-(1H-indol-2-ylcarbonylamino)piperazin-1-ium-1-yl]sulfanylpyridine-3-carboxylic acid

Systemtic Name: 2-[4-butanoyl-1-(diphenylmethyl)-3-(1H-indol-2-ylcarbonylamino)piperazin-1-ium-1-yl]sulfanylpyridine-3-carboxylic acid Openeye Name: 2-[1-benzhydryl-4-butanoyl-3-(1H-indole-2-carbonylamino)piperazin-1-ium-1-yl]sulfanylpyridine-3-carboxylic acid CAS Name: 2-[[1-(diphenylmethyl)-3-[[1H-indol-2-yl(oxo)methyl]amino]-4-(1-oxobutyl)-1-piperazin-1-iumyl]thio]-3-pyridinecarboxylic acid IUPAC Name: 2-[1-benzhydryl-4-butanoyl-3-(1H-indole-2-carbonylamino)piperazin-1-ium-1-yl]sulfanylpyridine-3-carboxylic acid Traditional Name: 2-[[1-benzhydryl-4-butyryl-3-(1H-indole-2-carbonylamino)piperazin-1-ium-1-yl]thio]nicotinic acid Formula: C36H36N5O4S+ MolecularWeight: 634.76714

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(=O)N1CC[N+](CC1NC(=O)C2=CC3=CC=CC=C3N2)(C(C4=CC=CC=C4)C5=CC=CC=C5)SC6=C(C=CC=N6)C(=O)O

Isomeric SMILES

CCCC(=O)N1CC[N+](CC1NC(=O)C2=CC3=CC=CC=C3N2)(C(C4=CC=CC=C4)C5=CC=CC=C5)SC6=C(C=CC=N6)C(=O)O

InChI

InChI=1S/C36H35N5O4S/c1-2-12-32(42)40-21-22-41(46-35-28(36(44)45)18-11-20-37-35,33(25-13-5-3-6-14-25)26-15-7-4-8-16-26)24-31(40)39-34(43)30-23-27-17-9-10-19-29(27)38-30/h3-11,13-20,23,31,33H,2,12,21-22,24H2,1H3,(H2-,38,39,43,44,45)/p+1