(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-(hydroxymethyl)-2-phenyl-butanoate iodide

Systemtic Name: (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-(hydroxymethyl)-2-phenyl-butanoate iodide Openeye Name: (1-methylquinuclidin-1-ium-3-yl) 2-(hydroxymethyl)-2-phenyl-butanoate iodide CAS Name: 2-(hydroxymethyl)-2-phenylbutanoic acid (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) ester iodide IUPAC Name: (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-(hydroxymethyl)-2-phenylbutanoate iodide Traditional Name: 2-methylol-2-phenyl-butyric acid (1-methylquinuclidin-1-ium-3-yl) ester iodide Formula: C19H28INO3 MolecularWeight: 445.33499

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Descriptors Computed from Structure

Canonical SMILES:

CCC(CO)(C1=CC=CC=C1)C(=O)OC2C[N+]3(CCC2CC3)C.[I-]

Isomeric SMILES

CCC(CO)(C1=CC=CC=C1)C(=O)OC2C[N+]3(CCC2CC3)C.[I-]

InChI

InChI=1S/C19H28NO3.HI/c1-3-19(14-21,16-7-5-4-6-8-16)18(22)23-17-13-20(2)11-9-15(17)10-12-20;/h4-8,15,17,21H,3,9-14H2,1-2H3;1H/q+1;/p-1