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

Systemtic Name: [1-(3-phenylsulfanylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclopentyl-2-oxidanyl-2-phenyl-ethanoate Openeye Name: [1-(3-phenylsulfanylpropyl)quinuclidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenyl-acetate CAS Name: 2-cyclopentyl-2-hydroxy-2-phenylacetic acid [1-[3-(phenylthio)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] ester IUPAC Name: [1-(3-phenylsulfanylpropyl)-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-[3-(phenylthio)propyl]quinuclidin-1-ium-3-yl] ester Formula: C29H38NO3S+ MolecularWeight: 480.68192

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)CCCSC5=CC=CC=C5)O

Isomeric SMILES

C1CCC(C1)C(C2=CC=CC=C2)(C(=O)OC3C[N+]4(CCC3CC4)CCCSC5=CC=CC=C5)O

InChI

InChI=1S/C29H38NO3S/c31-28(29(32,25-12-7-8-13-25)24-10-3-1-4-11-24)33-27-22-30(19-16-23(27)17-20-30)18-9-21-34-26-14-5-2-6-15-26/h1-6,10-11,14-15,23,25,27,32H,7-9,12-13,16-22H2/q+1