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

Systemtic Name: (1-phenethyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-cyclohexyl-2-oxidanyl-2-phenyl-ethanoate Openeye Name: (1-phenethylquinuclidin-1-ium-3-yl) 2-cyclohexyl-2-hydroxy-2-phenyl-acetate CAS Name: 2-cyclohexyl-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-cyclohexyl-2-hydroxy-2-phenylacetate Traditional Name: 2-cyclohexyl-2-hydroxy-2-phenyl-acetic acid (1-phenethylquinuclidin-1-ium-3-yl) ester Formula: C29H38NO3+ MolecularWeight: 448.61692

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(CC1)C(C2=CC=CC=C2)(C(=O)OC3C[N+]4(CCC3CC4)CCC5=CC=CC=C5)O

Isomeric SMILES

C1CCC(CC1)C(C2=CC=CC=C2)(C(=O)OC3C[N+]4(CCC3CC4)CCC5=CC=CC=C5)O

InChI

InChI=1S/C29H38NO3/c31-28(29(32,25-12-6-2-7-13-25)26-14-8-3-9-15-26)33-27-22-30(20-17-24(27)18-21-30)19-16-23-10-4-1-5-11-23/h1-2,4-7,10-13,24,26-27,32H,3,8-9,14-22H2/q+1