(1-phenethyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-cyclopentyl-2-oxidanyl-2-phenyl-ethanoate

Systemtic Name: (1-phenethyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-cyclopentyl-2-oxidanyl-2-phenyl-ethanoate Openeye Name: (1-phenethylquinuclidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenyl-acetate CAS Name: 2-cyclopentyl-2-hydroxy-2-phenylacetic acid (1-phenethyl-1-azoniabicyclo[2.2.2]octan-3-yl) ester IUPAC Name: (1-phenethyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate Traditional Name: 2-cyclopentyl-2-hydroxy-2-phenyl-acetic acid (1-phenethylquinuclidin-1-ium-3-yl) ester Formula: C28H36NO3+ MolecularWeight: 434.59034

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)CCC5=CC=CC=C5)O

Isomeric SMILES

C1CCC(C1)C(C2=CC=CC=C2)(C(=O)OC3C[N+]4(CCC3CC4)CCC5=CC=CC=C5)O

InChI

InChI=1S/C28H36NO3/c30-27(28(31,25-13-7-8-14-25)24-11-5-2-6-12-24)32-26-21-29(19-16-23(26)17-20-29)18-15-22-9-3-1-4-10-22/h1-6,9-12,23,25-26,31H,7-8,13-21H2/q+1