[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 9-methylxanthene-9-carboxylate

Systemtic Name: [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 9-methylxanthene-9-carboxylate Openeye Name: [(3R)-1-(3-phenoxypropyl)quinuclidin-1-ium-3-yl] 9-methylxanthene-9-carboxylate CAS Name: 9-methyl-9-xanthenecarboxylic acid [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] ester IUPAC Name: [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 9-methylxanthene-9-carboxylate Traditional Name: 9-methylxanthene-9-carboxylic acid [(3R)-1-(3-phenoxypropyl)quinuclidin-1-ium-3-yl] ester Formula: C31H34NO4+ MolecularWeight: 484.60596

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Descriptors Computed from Structure

Canonical SMILES:

CC1(C2=CC=CC=C2OC3=CC=CC=C31)C(=O)OC4C[N+]5(CCC4CC5)CCCOC6=CC=CC=C6

Isomeric SMILES

CC1(C2=CC=CC=C2OC3=CC=CC=C31)C(=O)O[C@H]4C[N+]5(CCC4CC5)CCCOC6=CC=CC=C6

InChI

InChI=1S/C31H34NO4/c1-31(25-12-5-7-14-27(25)35-28-15-8-6-13-26(28)31)30(33)36-29-22-32(19-16-23(29)17-20-32)18-9-21-34-24-10-3-2-4-11-24/h2-8,10-15,23,29H,9,16-22H2,1H3/q+1/t23?,29-,32?/m0/s1