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

Systemtic Name: (8-heptyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 4-oxidanyl-2-phenyl-butanoate bromide Openeye Name: (8-heptyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 4-hydroxy-2-phenyl-butanoate bromide CAS Name: 4-hydroxy-2-phenylbutanoic acid (8-heptyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) ester bromide IUPAC Name: (8-heptyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 4-hydroxy-2-phenylbutanoate bromide Traditional Name: 4-hydroxy-2-phenyl-butyric acid (8-heptyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) ester bromide Formula: C25H40BrNO3 MolecularWeight: 482.494

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C25H40NO3.BrH/c1-3-4-5-6-10-16-26(2)21-13-14-22(26)19-23(18-21)29-25(28)24(15-17-27)20-11-8-7-9-12-20;/h7-9,11-12,21-24,27H,3-6,10,13-19H2,1-2H3;1H/q+1;/p-1