(8-methyl-8-nonyl-8-azoniabicyclo[3.2.1]octan-3-yl) 4-oxidanyl-2-phenyl-butanoate bromide

Systemtic Name: (8-methyl-8-nonyl-8-azoniabicyclo[3.2.1]octan-3-yl) 4-oxidanyl-2-phenyl-butanoate bromide Openeye Name: (8-methyl-8-nonyl-8-azoniabicyclo[3.2.1]octan-3-yl) 4-hydroxy-2-phenyl-butanoate bromide CAS Name: 4-hydroxy-2-phenylbutanoic acid (8-methyl-8-nonyl-8-azoniabicyclo[3.2.1]octan-3-yl) ester bromide IUPAC Name: (8-methyl-8-nonyl-8-azoniabicyclo[3.2.1]octan-3-yl) 4-hydroxy-2-phenylbutanoate bromide Traditional Name: 4-hydroxy-2-phenyl-butyric acid (8-methyl-8-nonyl-8-azoniabicyclo[3.2.1]octan-3-yl) ester bromide Formula: C27H44BrNO3 MolecularWeight: 510.54716

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC[N+]1(C2CCC1CC(C2)OC(=O)C(CCO)C3=CC=CC=C3)C.[Br-]

Isomeric SMILES

CCCCCCCCC[N+]1(C2CCC1CC(C2)OC(=O)C(CCO)C3=CC=CC=C3)C.[Br-]

InChI

InChI=1S/C27H44NO3.BrH/c1-3-4-5-6-7-8-12-18-28(2)23-15-16-24(28)21-25(20-23)31-27(30)26(17-19-29)22-13-10-9-11-14-22;/h9-11,13-14,23-26,29H,3-8,12,15-21H2,1-2H3;1H/q+1;/p-1