[1-(4-phenylbutyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 9-oxidanylxanthene-9-carboxylate

Systemtic Name: [1-(4-phenylbutyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 9-oxidanylxanthene-9-carboxylate Openeye Name: [1-(4-phenylbutyl)quinuclidin-1-ium-2-yl] 9-hydroxyxanthene-9-carboxylate CAS Name: 9-hydroxy-9-xanthenecarboxylic acid [1-(4-phenylbutyl)-1-azoniabicyclo[2.2.2]octan-2-yl] ester IUPAC Name: [1-(4-phenylbutyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 9-hydroxyxanthene-9-carboxylate Traditional Name: 9-hydroxyxanthene-9-carboxylic acid [1-(4-phenylbutyl)quinuclidin-1-ium-2-yl] ester Formula: C31H34NO4+ MolecularWeight: 484.60596

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1C[N+]2(CCC1CC2OC(=O)C3(C4=CC=CC=C4OC5=CC=CC=C53)O)CCCCC6=CC=CC=C6

Isomeric SMILES

C1C[N+]2(CCC1CC2OC(=O)C3(C4=CC=CC=C4OC5=CC=CC=C53)O)CCCCC6=CC=CC=C6

InChI

InChI=1S/C31H34NO4/c33-30(31(34)25-13-4-6-15-27(25)35-28-16-7-5-14-26(28)31)36-29-22-24-17-20-32(29,21-18-24)19-9-8-12-23-10-2-1-3-11-23/h1-7,10-11,13-16,24,29,34H,8-9,12,17-22H2/q+1