(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-oxidanyl-2-phenyl-3-thiomorpholin-4-yl-propanoate iodide

Systemtic Name: (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-oxidanyl-2-phenyl-3-thiomorpholin-4-yl-propanoate iodide Openeye Name: (1-methylquinuclidin-1-ium-3-yl) 2-hydroxy-2-phenyl-3-thiomorpholino-propanoate iodide CAS Name: 2-hydroxy-2-phenyl-3-thiomorpholin-4-ylpropanoic 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-hydroxy-2-phenyl-3-thiomorpholin-4-ylpropanoate iodide Traditional Name: 2-hydroxy-2-phenyl-3-thiomorpholino-propionic acid (1-methylquinuclidin-1-ium-3-yl) ester iodide Formula: C21H31IN2O3S MolecularWeight: 518.45191

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]12CCC(CC1)C(C2)OC(=O)C(CN3CCSCC3)(C4=CC=CC=C4)O.[I-]

Isomeric SMILES

C[N+]12CCC(CC1)C(C2)OC(=O)C(CN3CCSCC3)(C4=CC=CC=C4)O.[I-]

InChI

InChI=1S/C21H31N2O3S.HI/c1-23-11-7-17(8-12-23)19(15-23)26-20(24)21(25,18-5-3-2-4-6-18)16-22-9-13-27-14-10-22;/h2-6,17,19,25H,7-16H2,1H3;1H/q+1;/p-1