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

Systemtic Name: [1-(2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 9-oxidanylxanthene-9-carboxylate Openeye Name: [1-[2-(2-thienyl)ethyl]quinuclidin-1-ium-2-yl] 9-hydroxyxanthene-9-carboxylate CAS Name: 9-hydroxy-9-xanthenecarboxylic acid [1-(2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-2-yl] ester IUPAC Name: [1-(2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 9-hydroxyxanthene-9-carboxylate Traditional Name: 9-hydroxyxanthene-9-carboxylic acid [1-[2-(2-thienyl)ethyl]quinuclidin-1-ium-2-yl] ester Formula: C27H28NO4S+ MolecularWeight: 462.58052

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Descriptors Computed from Structure

Canonical SMILES:

C1C[N+]2(CCC1CC2OC(=O)C3(C4=CC=CC=C4OC5=CC=CC=C53)O)CCC6=CC=CS6

Isomeric SMILES

C1C[N+]2(CCC1CC2OC(=O)C3(C4=CC=CC=C4OC5=CC=CC=C53)O)CCC6=CC=CS6

InChI

InChI=1S/C27H28NO4S/c29-26(27(30)21-7-1-3-9-23(21)31-24-10-4-2-8-22(24)27)32-25-18-19-11-14-28(25,15-12-19)16-13-20-6-5-17-33-20/h1-10,17,19,25,30H,11-16,18H2/q+1