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

Systemtic Name: (8-methyl-8-prop-2-ynyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-oxidanyl-2-phenyl-propanoate bromide Openeye Name: (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 (8-methyl-8-prop-2-ynyl-8-azoniabicyclo[3.2.1]octan-3-yl) ester bromide IUPAC Name: (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 (8-methyl-8-propargyl-8-azoniabicyclo[3.2.1]octan-3-yl) ester bromide Formula: C20H26BrNO3 MolecularWeight: 408.32934

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H26NO3.BrH/c1-3-11-21(2)16-9-10-17(21)13-18(12-16)24-20(23)19(14-22)15-7-5-4-6-8-15;/h1,4-8,16-19,22H,9-14H2,2H3;1H/q+1;/p-1