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

Systemtic Name: [1-(4-phenoxybutyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 9-oxidanylxanthene-9-carboxylate Openeye Name: [1-(4-phenoxybutyl)quinuclidin-1-ium-2-yl] 9-hydroxyxanthene-9-carboxylate CAS Name: 9-hydroxy-9-xanthenecarboxylic acid [1-(4-phenoxybutyl)-1-azoniabicyclo[2.2.2]octan-2-yl] ester IUPAC Name: [1-(4-phenoxybutyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 9-hydroxyxanthene-9-carboxylate Traditional Name: 9-hydroxyxanthene-9-carboxylic acid [1-(4-phenoxybutyl)quinuclidin-1-ium-2-yl] ester Formula: C31H34NO5+ MolecularWeight: 500.60536

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Descriptors Computed from Structure

Canonical SMILES:

C1C[N+]2(CCC1CC2OC(=O)C3(C4=CC=CC=C4OC5=CC=CC=C53)O)CCCCOC6=CC=CC=C6

Isomeric SMILES

C1C[N+]2(CCC1CC2OC(=O)C3(C4=CC=CC=C4OC5=CC=CC=C53)O)CCCCOC6=CC=CC=C6

InChI

InChI=1S/C31H34NO5/c33-30(31(34)25-12-4-6-14-27(25)36-28-15-7-5-13-26(28)31)37-29-22-23-16-19-32(29,20-17-23)18-8-9-21-35-24-10-2-1-3-11-24/h1-7,10-15,23,29,34H,8-9,16-22H2/q+1