(3R)-3-[(2-hydroxy-2,2-diphenylacetyl)oxy]-1-methyl-1-azabicyclo[2.2.2]octan-1-ium iodide

• ChemBase ID: 155073
• Molecular Formular: C22H26INO3
• Molecular Mass: 479.35121
• Monoisotopic Mass: 479.0957417
• SMILES: C[N+]12CCC(CC1)[C@H](C2)OC(=O)C(c1ccccc1)(c1ccccc1)O.[I-]
• Canonical SMILES: O=C(C(c1ccccc1)(c1ccccc1)O)O[C@H]1C[N+]2(C)CCC1CC2.[I-]
• InChI: InChI=1S/C22H26NO3.HI/c1-23-14-12-17(13-15-23)20(16-23)26-21(24)22(25,18-8-4-2-5-9-18)19-10-6-3-7-11-19;/h2-11,17,20,25H,12-16H2,1H3;1H/q+1;/p-1/t17?,20-,23?;/m0./s1
• InChIKey: YCVUWYMRBRAYRO-TULJGGFASA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-[(2-hydroxy-2,2-diphenylacetyl)oxy]-1-methyl-1-azabicyclo[2.2.2]octan-1-ium iodide
• IUPAC Traditional name: (3R)-3-[(2-hydroxy-2,2-diphenylacetyl)oxy]-1-methyl-1-azabicyclo[2.2.2]octan-1-ium iodide
• Synonyms: R(-)-QNB methiodide; R(-)-Quinuclidinyl-α-hydroxydiphenylacetate methiodide; R(-)-Quinuclidinyl benzilate methiodide

Database IDs

• MDL Number: MFCD00153867
• PubChem SID: 162249211; 24899200
• PubChem CID: 16219918

CALCULATED PROPERTIES

• Acid pKa: 11.047503
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0832231
• LogD (pH = 7.4): -1.0813938
• Log P: -1.0832465
• Molar Refractivity: 112.1351 cm^3
• Polarizability: 39.71553 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: ethanol: soluble
• Apperance: white crystalline

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Empirical Formula (Hill Notation): C22H26INO3

DETAILS

Sigma Aldrich - Q108

Biochem/physiol Actions
Nonselective muscarinic acetylcholine receptor antagonist.