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

Systemtic Name: tert-butyl 2-[[[1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-1-ium-1-yl]amino]methyl]piperidine-1-carboxylate Openeye Name: tert-butyl 2-[[[1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-1-ium-1-yl]amino]methyl]piperidine-1-carboxylate CAS Name: 2-[[[1-[2-(1-phenylethylamino)-4-pyrimidinyl]-1-benzimidazol-1-iumyl]amino]methyl]-1-piperidinecarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 2-[[[1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-1-ium-1-yl]amino]methyl]piperidine-1-carboxylate Traditional Name: 2-[[[1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-1-ium-1-yl]amino]methyl]piperidine-1-carboxylic acid tert-butyl ester Formula: C30H38N7O2+ MolecularWeight: 528.66842

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Descriptors Computed from Structure

Canonical SMILES:

CC(C1=CC=CC=C1)NC2=NC=CC(=N2)[N+]3(C=NC4=CC=CC=C43)NCC5CCCCN5C(=O)OC(C)(C)C

Isomeric SMILES

CC(C1=CC=CC=C1)NC2=NC=CC(=N2)[N+]3(C=NC4=CC=CC=C43)NCC5CCCCN5C(=O)OC(C)(C)C

InChI

InChI=1S/C30H38N7O2/c1-22(23-12-6-5-7-13-23)34-28-31-18-17-27(35-28)37(21-32-25-15-8-9-16-26(25)37)33-20-24-14-10-11-19-36(24)29(38)39-30(2,3)4/h5-9,12-13,15-18,21-22,24,33H,10-11,14,19-20H2,1-4H3,(H,31,34,35)/q+1