[1-(3-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 9-oxidanylxanthene-9-carboxylate

Systemtic Name: [1-(3-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 9-oxidanylxanthene-9-carboxylate Openeye Name: [1-[3-(2-thienyl)propyl]quinuclidin-1-ium-2-yl] 9-hydroxyxanthene-9-carboxylate CAS Name: 9-hydroxy-9-xanthenecarboxylic acid [1-(3-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-2-yl] ester IUPAC Name: [1-(3-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 9-hydroxyxanthene-9-carboxylate Traditional Name: 9-hydroxyxanthene-9-carboxylic acid [1-[3-(2-thienyl)propyl]quinuclidin-1-ium-2-yl] ester Formula: C28H30NO4S+ MolecularWeight: 476.6071

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Descriptors Computed from Structure

Canonical SMILES:

C1C[N+]2(CCC1CC2OC(=O)C3(C4=CC=CC=C4OC5=CC=CC=C53)O)CCCC6=CC=CS6

Isomeric SMILES

C1C[N+]2(CCC1CC2OC(=O)C3(C4=CC=CC=C4OC5=CC=CC=C53)O)CCCC6=CC=CS6

InChI

InChI=1S/C28H30NO4S/c30-27(28(31)22-9-1-3-11-24(22)32-25-12-4-2-10-23(25)28)33-26-19-20-13-16-29(26,17-14-20)15-5-7-21-8-6-18-34-21/h1-4,6,8-12,18,20,26,31H,5,7,13-17,19H2/q+1