[8-methyl-8-(1-oxidanylpropan-2-yl)-8-azoniabicyclo[3.2.1]octan-3-yl] 3-oxidanyl-2-phenyl-propanoate bromide

Systemtic Name: [8-methyl-8-(1-oxidanylpropan-2-yl)-8-azoniabicyclo[3.2.1]octan-3-yl] 3-oxidanyl-2-phenyl-propanoate bromide Openeye Name: [8-(2-hydroxy-1-methyl-ethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenyl-propanoate bromide CAS Name: 3-hydroxy-2-phenylpropanoic acid [8-(1-hydroxypropan-2-yl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] ester bromide IUPAC Name: [8-(1-hydroxypropan-2-yl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate bromide Traditional Name: 3-hydroxy-2-phenyl-propionic acid [8-(2-hydroxy-1-methyl-ethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] ester bromide Formula: C20H30BrNO4 MolecularWeight: 428.3605

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H30NO4.BrH/c1-14(12-22)21(2)16-8-9-17(21)11-18(10-16)25-20(24)19(13-23)15-6-4-3-5-7-15;/h3-7,14,16-19,22-23H,8-13H2,1-2H3;1H/q+1;/p-1