tert-butyl 5-butyl-2-[[5-(2-cyanophenyl)benzimidazol-1-yl]methyl]-1-oxidanylidene-pyrrolidin-1-ium-2-carboxylate

Systemtic Name: tert-butyl 5-butyl-2-[[5-(2-cyanophenyl)benzimidazol-1-yl]methyl]-1-oxidanylidene-pyrrolidin-1-ium-2-carboxylate Openeye Name: tert-butyl 5-butyl-2-[[5-(2-cyanophenyl)benzimidazol-1-yl]methyl]-1-oxo-pyrrolidin-1-ium-2-carboxylate CAS Name: 5-butyl-2-[[5-(2-cyanophenyl)-1-benzimidazolyl]methyl]-1-oxo-2-pyrrolidin-1-iumcarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 5-butyl-2-[[5-(2-cyanophenyl)benzimidazol-1-yl]methyl]-1-oxopyrrolidin-1-ium-2-carboxylate Traditional Name: 5-butyl-2-[[5-(2-cyanophenyl)benzimidazol-1-yl]methyl]-1-keto-pyrrolidin-1-ium-2-carboxylic acid tert-butyl ester Formula: C28H33N4O3+ MolecularWeight: 473.58662

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1CCC([N+]1=O)(CN2C=NC3=C2C=CC(=C3)C4=CC=CC=C4C#N)C(=O)OC(C)(C)C

Isomeric SMILES

CCCCC1CCC([N+]1=O)(CN2C=NC3=C2C=CC(=C3)C4=CC=CC=C4C#N)C(=O)OC(C)(C)C

InChI

InChI=1S/C28H33N4O3/c1-5-6-10-22-14-15-28(32(22)34,26(33)35-27(2,3)4)18-31-19-30-24-16-20(12-13-25(24)31)23-11-8-7-9-21(23)17-29/h7-9,11-13,16,19,22H,5-6,10,14-15,18H2,1-4H3/q+1