[(3R)-1-phenethyl-1-azoniabicyclo[2.2.2]octan-3-yl] 9-oxidanylxanthene-9-carboxylate bromide

Systemtic Name: [(3R)-1-phenethyl-1-azoniabicyclo[2.2.2]octan-3-yl] 9-oxidanylxanthene-9-carboxylate bromide Openeye Name: [(3R)-1-phenethylquinuclidin-1-ium-3-yl] 9-hydroxyxanthene-9-carboxylate bromide CAS Name: 9-hydroxy-9-xanthenecarboxylic acid [(3R)-1-phenethyl-1-azoniabicyclo[2.2.2]octan-3-yl] ester bromide IUPAC Name: [(3R)-1-phenethyl-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyxanthene-9-carboxylate bromide Traditional Name: 9-hydroxyxanthene-9-carboxylic acid [(3R)-1-phenethylquinuclidin-1-ium-3-yl] ester bromide Formula: C29H30BrNO4 MolecularWeight: 536.4568

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Descriptors Computed from Structure

Canonical SMILES:

C1C[N+]2(CCC1C(C2)OC(=O)C3(C4=CC=CC=C4OC5=CC=CC=C53)O)CCC6=CC=CC=C6.[Br-]

Isomeric SMILES

C1C[N+]2(CCC1[C@H](C2)OC(=O)C3(C4=CC=CC=C4OC5=CC=CC=C53)O)CCC6=CC=CC=C6.[Br-]

InChI

InChI=1S/C29H30NO4.BrH/c31-28(29(32)23-10-4-6-12-25(23)33-26-13-7-5-11-24(26)29)34-27-20-30(18-15-22(27)16-19-30)17-14-21-8-2-1-3-9-21;/h1-13,22,27,32H,14-20H2;1H/q+1;/p-1/t22?,27-,30?;/m0./s1