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

Systemtic Name: (1-phenethyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-cyclohexyl-2-oxidanyl-2-thiophen-2-yl-ethanoate Openeye Name: (1-phenethylquinuclidin-1-ium-3-yl) 2-cyclohexyl-2-hydroxy-2-(2-thienyl)acetate CAS Name: 2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetic 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-thiophen-2-ylacetate Traditional Name: 2-cyclohexyl-2-hydroxy-2-(2-thienyl)acetic acid (1-phenethylquinuclidin-1-ium-3-yl) ester Formula: C27H36NO3S+ MolecularWeight: 454.64464

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CCC(CC1)C(C2=CC=CS2)(C(=O)OC3C[N+]4(CCC3CC4)CCC5=CC=CC=C5)O

Isomeric SMILES

C1CCC(CC1)C(C2=CC=CS2)(C(=O)OC3C[N+]4(CCC3CC4)CCC5=CC=CC=C5)O

InChI

InChI=1S/C27H36NO3S/c29-26(27(30,25-12-7-19-32-25)23-10-5-2-6-11-23)31-24-20-28(17-14-22(24)15-18-28)16-13-21-8-3-1-4-9-21/h1,3-4,7-9,12,19,22-24,30H,2,5-6,10-11,13-18,20H2/q+1