[(3R)-1-[2-oxidanylidene-2-(pyrimidin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclopentyl-2-oxidanyl-2-phenyl-ethanoate bromide

Systemtic Name: [(3R)-1-[2-oxidanylidene-2-(pyrimidin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclopentyl-2-oxidanyl-2-phenyl-ethanoate bromide Openeye Name: [(3R)-1-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]quinuclidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenyl-acetate bromide CAS Name: 2-cyclopentyl-2-hydroxy-2-phenylacetic acid [(3R)-1-[2-oxo-2-(2-pyrimidinylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] ester bromide IUPAC Name: [(3R)-1-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide Traditional Name: 2-cyclopentyl-2-hydroxy-2-phenyl-acetic acid [(3R)-1-[2-keto-2-(2-pyrimidylamino)ethyl]quinuclidin-1-ium-3-yl] ester bromide Formula: C26H33BrN4O4 MolecularWeight: 545.46862

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CCC(C1)C(C2=CC=CC=C2)(C(=O)OC3C[N+]4(CCC3CC4)CC(=O)NC5=NC=CC=N5)O.[Br-]

Isomeric SMILES

C1CCC(C1)C(C2=CC=CC=C2)(C(=O)O[C@H]3C[N+]4(CCC3CC4)CC(=O)NC5=NC=CC=N5)O.[Br-]

InChI

InChI=1S/C26H32N4O4.BrH/c31-23(29-25-27-13-6-14-28-25)18-30-15-11-19(12-16-30)22(17-30)34-24(32)26(33,21-9-4-5-10-21)20-7-2-1-3-8-20;/h1-3,6-8,13-14,19,21-22,33H,4-5,9-12,15-18H2;1H/t19?,22-,26?,30?;/m0./s1