tert-butyl 2-[[[1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-1-ium-1-yl]amino]methyl]pyrrolidine-1-carboxylate

Systemtic Name: tert-butyl 2-[[[1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-1-ium-1-yl]amino]methyl]pyrrolidine-1-carboxylate Openeye Name: tert-butyl 2-[[[1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-1-ium-1-yl]amino]methyl]pyrrolidine-1-carboxylate CAS Name: 2-[[[1-[2-(1-phenylethylamino)-4-pyrimidinyl]-1-benzimidazol-1-iumyl]amino]methyl]-1-pyrrolidinecarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 2-[[[1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-1-ium-1-yl]amino]methyl]pyrrolidine-1-carboxylate Traditional Name: 2-[[[1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-1-ium-1-yl]amino]methyl]pyrrolidine-1-carboxylic acid tert-butyl ester Formula: C29H36N7O2+ MolecularWeight: 514.64184

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C1=CC=CC=C1)NC2=NC=CC(=N2)[N+]3(C=NC4=CC=CC=C43)NCC5CCCN5C(=O)OC(C)(C)C

Isomeric SMILES

CC(C1=CC=CC=C1)NC2=NC=CC(=N2)[N+]3(C=NC4=CC=CC=C43)NCC5CCCN5C(=O)OC(C)(C)C

InChI

InChI=1S/C29H36N7O2/c1-21(22-11-6-5-7-12-22)33-27-30-17-16-26(34-27)36(20-31-24-14-8-9-15-25(24)36)32-19-23-13-10-18-35(23)28(37)38-29(2,3)4/h5-9,11-12,14-17,20-21,23,32H,10,13,18-19H2,1-4H3,(H,30,33,34)/q+1