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

Systemtic Name: tert-butyl 1-azanyl-1-[2-[ethyl-[1-(phenylcarbamoyl)piperidin-3-yl]amino]pyrimidin-4-yl]benzimidazol-1-ium-5-carboxylate Openeye Name: tert-butyl 1-amino-1-[2-[ethyl-[1-(phenylcarbamoyl)-3-piperidyl]amino]pyrimidin-4-yl]benzimidazol-1-ium-5-carboxylate CAS Name: 1-amino-1-[2-[[1-[anilino(oxo)methyl]-3-piperidinyl]-ethylamino]-4-pyrimidinyl]-5-benzimidazol-1-iumcarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 1-amino-1-[2-[ethyl-[1-(phenylcarbamoyl)piperidin-3-yl]amino]pyrimidin-4-yl]benzimidazol-1-ium-5-carboxylate Traditional Name: 1-amino-1-[2-[ethyl-[1-(phenylcarbamoyl)-3-piperidyl]amino]pyrimidin-4-yl]benzimidazol-1-ium-5-carboxylic acid tert-butyl ester Formula: C30H37N8O3+ MolecularWeight: 557.66658

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Descriptors Computed from Structure

Canonical SMILES:

CCN(C1CCCN(C1)C(=O)NC2=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)NC2=CC=CC=C2)C3=NC=CC(=N3)[N+]4(C=NC5=C4C=CC(=C5)C(=O)OC(C)(C)C)N

InChI

InChI=1S/C30H36N8O3/c1-5-37(23-12-9-17-36(19-23)29(40)34-22-10-7-6-8-11-22)28-32-16-15-26(35-28)38(31)20-33-24-18-21(13-14-25(24)38)27(39)41-30(2,3)4/h6-8,10-11,13-16,18,20,23H,5,9,12,17,19,31H2,1-4H3/p+1