[1-[(E)-3-phenylprop-2-enyl]-1-azoniabicyclo[2.2.2]octan-2-yl] 9-oxidanylxanthene-9-carboxylate

Systemtic Name: [1-[(E)-3-phenylprop-2-enyl]-1-azoniabicyclo[2.2.2]octan-2-yl] 9-oxidanylxanthene-9-carboxylate Openeye Name: [1-[(E)-cinnamyl]quinuclidin-1-ium-2-yl] 9-hydroxyxanthene-9-carboxylate CAS Name: 9-hydroxy-9-xanthenecarboxylic acid [1-[(E)-3-phenylprop-2-enyl]-1-azoniabicyclo[2.2.2]octan-2-yl] ester IUPAC Name: [1-[(E)-3-phenylprop-2-enyl]-1-azoniabicyclo[2.2.2]octan-2-yl] 9-hydroxyxanthene-9-carboxylate Traditional Name: 9-hydroxyxanthene-9-carboxylic acid [1-[(E)-cinnamyl]quinuclidin-1-ium-2-yl] ester Formula: C30H30NO4+ MolecularWeight: 468.5635

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Descriptors Computed from Structure

Canonical SMILES:

C1C[N+]2(CCC1CC2OC(=O)C3(C4=CC=CC=C4OC5=CC=CC=C53)O)CC=CC6=CC=CC=C6

Isomeric SMILES

C1C[N+]2(CCC1CC2OC(=O)C3(C4=CC=CC=C4OC5=CC=CC=C53)O)C/C=C/C6=CC=CC=C6

InChI

InChI=1S/C30H30NO4/c32-29(30(33)24-12-4-6-14-26(24)34-27-15-7-5-13-25(27)30)35-28-21-23-16-19-31(28,20-17-23)18-8-11-22-9-2-1-3-10-22/h1-15,23,28,33H,16-21H2/q+1/b11-8+