3-[[2-butyl-3-[(4-chlorophenyl)methyl-(phenylsulfonyl)amino]benzimidazol-1-ium-1-yl]methyl]-2-phenyl-benzoate

Systemtic Name: 3-[[2-butyl-3-[(4-chlorophenyl)methyl-(phenylsulfonyl)amino]benzimidazol-1-ium-1-yl]methyl]-2-phenyl-benzoate Openeye Name: 3-[[3-[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]-2-butyl-benzimidazol-1-ium-1-yl]methyl]-2-phenyl-benzoate CAS Name: 3-[[3-[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]-2-butyl-1-benzimidazol-1-iumyl]methyl]-2-phenylbenzoate IUPAC Name: 3-[[3-[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]-2-butylbenzimidazol-1-ium-1-yl]methyl]-2-phenylbenzoate Traditional Name: 3-[[3-[besyl-(4-chlorobenzyl)amino]-2-butyl-benzimidazol-1-ium-1-yl]methyl]-2-phenyl-benzoate Formula: C38H34ClN3O4S MolecularWeight: 664.21226

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=[N+](C2=CC=CC=C2N1N(CC3=CC=C(C=C3)Cl)S(=O)(=O)C4=CC=CC=C4)CC5=CC=CC(=C5C6=CC=CC=C6)C(=O)[O-]

Isomeric SMILES

CCCCC1=[N+](C2=CC=CC=C2N1N(CC3=CC=C(C=C3)Cl)S(=O)(=O)C4=CC=CC=C4)CC5=CC=CC(=C5C6=CC=CC=C6)C(=O)[O-]

InChI

InChI=1S/C38H34ClN3O4S/c1-2-3-21-36-40(27-30-15-12-18-33(38(43)44)37(30)29-13-6-4-7-14-29)34-19-10-11-20-35(34)42(36)41(26-28-22-24-31(39)25-23-28)47(45,46)32-16-8-5-9-17-32/h4-20,22-25H,2-3,21,26-27H2,1H3