tert-butyl 1-azanyl-1-[2-[ethyl-(1-phenylmethoxycarbonylpiperidin-3-yl)amino]pyrimidin-4-yl]benzimidazol-1-ium-5-carboxylate

Systemtic Name: tert-butyl 1-azanyl-1-[2-[ethyl-(1-phenylmethoxycarbonylpiperidin-3-yl)amino]pyrimidin-4-yl]benzimidazol-1-ium-5-carboxylate Openeye Name: tert-butyl 1-amino-1-[2-[(1-benzyloxycarbonyl-3-piperidyl)-ethyl-amino]pyrimidin-4-yl]benzimidazol-1-ium-5-carboxylate CAS Name: 1-amino-1-[2-[ethyl-(1-phenylmethoxycarbonyl-3-piperidinyl)amino]-4-pyrimidinyl]-5-benzimidazol-1-iumcarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 1-amino-1-[2-[ethyl-(1-phenylmethoxycarbonylpiperidin-3-yl)amino]pyrimidin-4-yl]benzimidazol-1-ium-5-carboxylate Traditional Name: 1-amino-1-[2-[(1-carbobenzoxy-3-piperidyl)-ethyl-amino]pyrimidin-4-yl]benzimidazol-1-ium-5-carboxylic acid tert-butyl ester Formula: C31H38N7O4+ MolecularWeight: 572.67792

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCN(C1CCCN(C1)C(=O)OCC2=CC=CC=C2)C3=NC=CC(=N3)[N+]4(C=NC5=C4C=CC(=C5)C(=O)OC(C)(C)C)N

Isomeric SMILES

CCN(C1CCCN(C1)C(=O)OCC2=CC=CC=C2)C3=NC=CC(=N3)[N+]4(C=NC5=C4C=CC(=C5)C(=O)OC(C)(C)C)N

InChI

InChI=1S/C31H38N7O4/c1-5-37(24-12-9-17-36(19-24)30(40)41-20-22-10-7-6-8-11-22)29-33-16-15-27(35-29)38(32)21-34-25-18-23(13-14-26(25)38)28(39)42-31(2,3)4/h6-8,10-11,13-16,18,21,24H,5,9,12,17,19-20,32H2,1-4H3/q+1