tert-butyl 4-[[1-azanyl-1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-1-ium-5-yl]methyl]-4-phenyl-piperidine-1-carboxylate

Systemtic Name: tert-butyl 4-[[1-azanyl-1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-1-ium-5-yl]methyl]-4-phenyl-piperidine-1-carboxylate Openeye Name: tert-butyl 4-[[1-amino-1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-1-ium-5-yl]methyl]-4-phenyl-piperidine-1-carboxylate CAS Name: 4-[[1-amino-1-[2-(1-phenylethylamino)-4-pyrimidinyl]-5-benzimidazol-1-iumyl]methyl]-4-phenyl-1-piperidinecarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-[[1-amino-1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-1-ium-5-yl]methyl]-4-phenylpiperidine-1-carboxylate Traditional Name: 4-[[1-amino-1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-1-ium-5-yl]methyl]-4-phenyl-piperidine-1-carboxylic acid tert-butyl ester Formula: C36H42N7O2+ MolecularWeight: 604.76438

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Descriptors Computed from Structure

Canonical SMILES:

CC(C1=CC=CC=C1)NC2=NC=CC(=N2)[N+]3(C=NC4=C3C=CC(=C4)CC5(CCN(CC5)C(=O)OC(C)(C)C)C6=CC=CC=C6)N

Isomeric SMILES

CC(C1=CC=CC=C1)NC2=NC=CC(=N2)[N+]3(C=NC4=C3C=CC(=C4)CC5(CCN(CC5)C(=O)OC(C)(C)C)C6=CC=CC=C6)N

InChI

InChI=1S/C36H42N7O2/c1-26(28-11-7-5-8-12-28)40-33-38-20-17-32(41-33)43(37)25-39-30-23-27(15-16-31(30)43)24-36(29-13-9-6-10-14-29)18-21-42(22-19-36)34(44)45-35(2,3)4/h5-17,20,23,25-26H,18-19,21-22,24,37H2,1-4H3,(H,38,40,41)/q+1