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

Systemtic Name: (8-methyl-8-octyl-8-azoniabicyclo[3.2.1]octan-3-yl) 4-oxidanyl-2-phenyl-butanoate bromide Openeye Name: (8-methyl-8-octyl-8-azoniabicyclo[3.2.1]octan-3-yl) 4-hydroxy-2-phenyl-butanoate bromide CAS Name: 4-hydroxy-2-phenylbutanoic acid (8-methyl-8-octyl-8-azoniabicyclo[3.2.1]octan-3-yl) ester bromide IUPAC Name: (8-methyl-8-octyl-8-azoniabicyclo[3.2.1]octan-3-yl) 4-hydroxy-2-phenylbutanoate bromide Traditional Name: 4-hydroxy-2-phenyl-butyric acid (8-methyl-8-octyl-8-azoniabicyclo[3.2.1]octan-3-yl) ester bromide Formula: C26H42BrNO3 MolecularWeight: 496.52058

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C26H42NO3.BrH/c1-3-4-5-6-7-11-17-27(2)22-14-15-23(27)20-24(19-22)30-26(29)25(16-18-28)21-12-9-8-10-13-21;/h8-10,12-13,22-25,28H,3-7,11,14-20H2,1-2H3;1H/q+1;/p-1