ethyl 2-[(4-cyanophenyl)methyl]-4-(phenylsulfonylamino)-1-propyl-benzimidazol-1-ium-1-carboxylate

Systemtic Name: ethyl 2-[(4-cyanophenyl)methyl]-4-(phenylsulfonylamino)-1-propyl-benzimidazol-1-ium-1-carboxylate Openeye Name: ethyl 4-(benzenesulfonamido)-2-[(4-cyanophenyl)methyl]-1-propyl-benzimidazol-1-ium-1-carboxylate CAS Name: 4-(benzenesulfonamido)-2-[(4-cyanophenyl)methyl]-1-propyl-1-benzimidazol-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 4-(benzenesulfonamido)-2-[(4-cyanophenyl)methyl]-1-propylbenzimidazol-1-ium-1-carboxylate Traditional Name: 4-(benzenesulfonamido)-2-(4-cyanobenzyl)-1-propyl-benzimidazol-1-ium-1-carboxylic acid ethyl ester Formula: C27H27N4O4S+ MolecularWeight: 503.59268

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Descriptors Computed from Structure

Canonical SMILES:

CCC[N+]1(C2=CC=CC(=C2N=C1CC3=CC=C(C=C3)C#N)NS(=O)(=O)C4=CC=CC=C4)C(=O)OCC

Isomeric SMILES

CCC[N+]1(C2=CC=CC(=C2N=C1CC3=CC=C(C=C3)C#N)NS(=O)(=O)C4=CC=CC=C4)C(=O)OCC

InChI

InChI=1S/C27H27N4O4S/c1-3-17-31(27(32)35-4-2)24-12-8-11-23(30-36(33,34)22-9-6-5-7-10-22)26(24)29-25(31)18-20-13-15-21(19-28)16-14-20/h5-16,30H,3-4,17-18H2,1-2H3/q+1