(8-methyl-6-oxidanyl-8-prop-2-ynyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-oxidanyl-2-phenyl-propanoate bromide

Systemtic Name: (8-methyl-6-oxidanyl-8-prop-2-ynyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-oxidanyl-2-phenyl-propanoate bromide Openeye Name: (6-hydroxy-8-methyl-8-prop-2-ynyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenyl-propanoate bromide CAS Name: 3-hydroxy-2-phenylpropanoic acid (6-hydroxy-8-methyl-8-prop-2-ynyl-8-azoniabicyclo[3.2.1]octan-3-yl) ester bromide IUPAC Name: (6-hydroxy-8-methyl-8-prop-2-ynyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate bromide Traditional Name: 3-hydroxy-2-phenyl-propionic acid (6-hydroxy-8-methyl-8-propargyl-8-azoniabicyclo[3.2.1]octan-3-yl) ester bromide Formula: C20H26BrNO4 MolecularWeight: 424.32874

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1(C2CC(CC1C(C2)O)OC(=O)C(CO)C3=CC=CC=C3)CC#C.[Br-]

Isomeric SMILES

C[N+]1(C2CC(CC1C(C2)O)OC(=O)C(CO)C3=CC=CC=C3)CC#C.[Br-]

InChI

InChI=1S/C20H26NO4.BrH/c1-3-9-21(2)15-10-16(12-18(21)19(23)11-15)25-20(24)17(13-22)14-7-5-4-6-8-14;/h1,4-8,15-19,22-23H,9-13H2,2H3;1H/q+1;/p-1