[3-(6,7-dimethyl-7-azoniabicyclo[3.2.1]octan-5-yl)phenyl] hexanoate bromide

Systemtic Name: [3-(6,7-dimethyl-7-azoniabicyclo[3.2.1]octan-5-yl)phenyl] hexanoate bromide Openeye Name: [3-(6,7-dimethyl-7-azoniabicyclo[3.2.1]octan-5-yl)phenyl] hexanoate bromide CAS Name: hexanoic acid [3-(6,7-dimethyl-7-azoniabicyclo[3.2.1]octan-5-yl)phenyl] ester bromide IUPAC Name: [3-(6,7-dimethyl-7-azoniabicyclo[3.2.1]octan-5-yl)phenyl] hexanoate bromide Traditional Name: hexanoic acid [3-(6,7-dimethyl-7-azoniabicyclo[3.2.1]octan-5-yl)phenyl] ester bromide Formula: C21H32BrNO2 MolecularWeight: 410.38828

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC(=O)OC1=CC=CC(=C1)C23CCCC(C2)[NH+](C3C)C.[Br-]

Isomeric SMILES

CCCCCC(=O)OC1=CC=CC(=C1)C23CCCC(C2)[NH+](C3C)C.[Br-]

InChI

InChI=1S/C21H31NO2.BrH/c1-4-5-6-12-20(23)24-19-11-7-9-17(14-19)21-13-8-10-18(15-21)22(3)16(21)2;/h7,9,11,14,16,18H,4-6,8,10,12-13,15H2,1-3H3;1H