1,2,2,6,6-pentamethyl-1-azabicyclo[2.2.2]octan-1-ium iodide

• ChemBase ID: 155651
• Molecular Formular: C12H24IN
• Molecular Mass: 309.23013
• Monoisotopic Mass: 309.09534777
• SMILES: CC1([N+]2(C(C[C@H](C1)CC2)(C)C)C)C.[I-]
• Canonical SMILES: C[N+]12CC[C@H](CC1(C)C)CC2(C)C.[I-]
• InChI: InChI=1S/C12H24N.HI/c1-11(2)8-10-6-7-13(11,5)12(3,4)9-10;/h10H,6-9H2,1-5H3;1H/q+1;/p-1/t10-,13?
• InChIKey: XFWGKJZCFAREHL-CUWJETGQSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,2,6,6-pentamethyl-1-azabicyclo[2.2.2]octan-1-ium iodide
• IUPAC Traditional name: 1,2,2,6,6-pentamethyl-1-azabicyclo[2.2.2]octan-1-ium iodide
• Synonyms: 1,2,2,6,6-pentamethylquinicludinium iodide; Imechine; Quirestine

Database IDs

• CAS Number: 41663-80-3
• MDL Number: MFCD01684843
• PubChem SID: 162249789
• PubChem CID: 162046

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -1.9140115
• LogD (pH = 7.4): -1.9140115
• Log P: -1.9140115
• Molar Refractivity: 68.9747 cm^3
• Polarizability: 22.863754 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: colorless powder
• Melting Point: 238-242 °C(lit.)

Safety Information

• RTECS: VD6191000
• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: ≥98% (TLC)
• Empirical Formula (Hill Notation): C12H24IN

DETAILS

Sigma Aldrich - Q0255

Biochem/physiol Actions
Nicotinic acetylcholine receptor antagonist. Potent short-acting ganglioblocker.
Caution
Protect from light.