[1-(3-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-4-yl] 9-oxidanyl-10H-anthracene-9-carboxylate

Systemtic Name: [1-(3-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-4-yl] 9-oxidanyl-10H-anthracene-9-carboxylate Openeye Name: [1-[3-(2-thienyl)propyl]quinuclidin-1-ium-4-yl] 9-hydroxy-10H-anthracene-9-carboxylate CAS Name: 9-hydroxy-10H-anthracene-9-carboxylic acid [1-(3-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-4-yl] ester IUPAC Name: [1-(3-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-4-yl] 9-hydroxy-10H-anthracene-9-carboxylate Traditional Name: 9-hydroxy-10H-anthracene-9-carboxylic acid [1-[3-(2-thienyl)propyl]quinuclidin-1-ium-4-yl] ester Formula: C29H32NO3S+ MolecularWeight: 474.63428

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Descriptors Computed from Structure

Canonical SMILES:

C1C[N+]2(CCC1(CC2)OC(=O)C3(C4=CC=CC=C4CC5=CC=CC=C53)O)CCCC6=CC=CS6

Isomeric SMILES

C1C[N+]2(CCC1(CC2)OC(=O)C3(C4=CC=CC=C4CC5=CC=CC=C53)O)CCCC6=CC=CS6

InChI

InChI=1S/C29H32NO3S/c31-27(29(32)25-11-3-1-7-22(25)21-23-8-2-4-12-26(23)29)33-28-13-17-30(18-14-28,19-15-28)16-5-9-24-10-6-20-34-24/h1-4,6-8,10-12,20,32H,5,9,13-19,21H2/q+1