[(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] 9-methylxanthene-9-carboxylate bromide

Systemtic Name: [(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] 9-methylxanthene-9-carboxylate bromide Openeye Name: [(3R)-1-allylquinuclidin-1-ium-3-yl] 9-methylxanthene-9-carboxylate bromide CAS Name: 9-methyl-9-xanthenecarboxylic acid [(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] ester bromide IUPAC Name: [(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] 9-methylxanthene-9-carboxylate bromide Traditional Name: 9-methylxanthene-9-carboxylic acid [(3R)-1-allylquinuclidin-1-ium-3-yl] ester bromide Formula: C25H28BrNO3 MolecularWeight: 470.39872

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Descriptors Computed from Structure

Canonical SMILES:

CC1(C2=CC=CC=C2OC3=CC=CC=C31)C(=O)OC4C[N+]5(CCC4CC5)CC=C.[Br-]

Isomeric SMILES

CC1(C2=CC=CC=C2OC3=CC=CC=C31)C(=O)O[C@H]4C[N+]5(CCC4CC5)CC=C.[Br-]

InChI

InChI=1S/C25H28NO3.BrH/c1-3-14-26-15-12-18(13-16-26)23(17-26)29-24(27)25(2)19-8-4-6-10-21(19)28-22-11-7-5-9-20(22)25;/h3-11,18,23H,1,12-17H2,2H3;1H/q+1;/p-1/t18?,23-,26?;/m0./s1