(phenylmethyl) 3-[[1-azanyl-1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-1-ium-5-yl]methyl]piperidine-1-carboxylate

Systemtic Name: (phenylmethyl) 3-[[1-azanyl-1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-1-ium-5-yl]methyl]piperidine-1-carboxylate Openeye Name: benzyl 3-[[1-amino-1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-1-ium-5-yl]methyl]piperidine-1-carboxylate CAS Name: 3-[[1-amino-1-[2-(1-phenylethylamino)-4-pyrimidinyl]-5-benzimidazol-1-iumyl]methyl]-1-piperidinecarboxylic acid (phenylmethyl) ester IUPAC Name: benzyl 3-[[1-amino-1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-1-ium-5-yl]methyl]piperidine-1-carboxylate Traditional Name: 3-[[1-amino-1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-1-ium-5-yl]methyl]piperidine-1-carboxylic acid benzyl ester Formula: C33H36N7O2+ MolecularWeight: 562.68464

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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)CC5CCCN(C5)C(=O)OCC6=CC=CC=C6)N

Isomeric SMILES

CC(C1=CC=CC=C1)NC2=NC=CC(=N2)[N+]3(C=NC4=C3C=CC(=C4)CC5CCCN(C5)C(=O)OCC6=CC=CC=C6)N

InChI

InChI=1S/C33H36N7O2/c1-24(28-12-6-3-7-13-28)37-32-35-17-16-31(38-32)40(34)23-36-29-20-26(14-15-30(29)40)19-27-11-8-18-39(21-27)33(41)42-22-25-9-4-2-5-10-25/h2-7,9-10,12-17,20,23-24,27H,8,11,18-19,21-22,34H2,1H3,(H,35,37,38)/q+1