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

Systemtic Name: (8-methyl-8-octyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-oxidanyl-2-phenyl-propanoate bromide Openeye Name: (8-methyl-8-octyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenyl-propanoate bromide CAS Name: 3-hydroxy-2-phenylpropanoic 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) 3-hydroxy-2-phenylpropanoate bromide Traditional Name: 3-hydroxy-2-phenyl-propionic acid (8-methyl-8-octyl-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:

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

Isomeric SMILES

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

InChI

InChI=1S/C25H40NO3.BrH/c1-3-4-5-6-7-11-16-26(2)21-14-15-22(26)18-23(17-21)29-25(28)24(19-27)20-12-9-8-10-13-20;/h8-10,12-13,21-24,27H,3-7,11,14-19H2,1-2H3;1H/q+1;/p-1