[8-[(4-ethylphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 9H-xanthene-9-carboxylate bromide

Systemtic Name: [8-[(4-ethylphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 9H-xanthene-9-carboxylate bromide Openeye Name: [8-[(4-ethylphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 9H-xanthene-9-carboxylate bromide CAS Name: 9H-xanthene-9-carboxylic acid [8-[(4-ethylphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] ester bromide IUPAC Name: [8-[(4-ethylphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 9H-xanthene-9-carboxylate bromide Traditional Name: 9H-xanthene-9-carboxylic acid [8-(4-ethylbenzyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] ester bromide Formula: C31H34BrNO3 MolecularWeight: 548.51056

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=C(C=C1)C[N+]2(C3CCC2CC(C3)OC(=O)C4C5=CC=CC=C5OC6=CC=CC=C46)C.[Br-]

Isomeric SMILES

CCC1=CC=C(C=C1)C[N+]2(C3CCC2CC(C3)OC(=O)C4C5=CC=CC=C5OC6=CC=CC=C46)C.[Br-]

InChI

InChI=1S/C31H34NO3.BrH/c1-3-21-12-14-22(15-13-21)20-32(2)23-16-17-24(32)19-25(18-23)34-31(33)30-26-8-4-6-10-28(26)35-29-11-7-5-9-27(29)30;/h4-15,23-25,30H,3,16-20H2,1-2H3;1H/q+1;/p-1