(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) 9H-xanthene-9-carboxylate bromide

Systemtic Name: (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) 9H-xanthene-9-carboxylate bromide Openeye Name: (1-methylquinuclidin-1-ium-3-yl) 9H-xanthene-9-carboxylate bromide CAS Name: 9H-xanthene-9-carboxylic acid (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) ester bromide IUPAC Name: (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) 9H-xanthene-9-carboxylate bromide Traditional Name: 9H-xanthene-9-carboxylic acid (1-methylquinuclidin-1-ium-3-yl) ester bromide Formula: C22H24BrNO3 MolecularWeight: 430.33486

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C[N+]12CCC(CC1)C(C2)OC(=O)C3C4=CC=CC=C4OC5=CC=CC=C35.[Br-]

Isomeric SMILES

C[N+]12CCC(CC1)C(C2)OC(=O)C3C4=CC=CC=C4OC5=CC=CC=C35.[Br-]

InChI

InChI=1S/C22H24NO3.BrH/c1-23-12-10-15(11-13-23)20(14-23)26-22(24)21-16-6-2-4-8-18(16)25-19-9-5-3-7-17(19)21;/h2-9,15,20-21H,10-14H2,1H3;1H/q+1;/p-1