1-(2-bromoethyl)-1-azabicyclo[2.2.2]octan-1-ium bromide

• ChemBase ID: 162889
• Molecular Formular: C9H17Br2N
• Molecular Mass: 299.04598
• Monoisotopic Mass: 296.97277355
• SMILES: C1C[N+]2(CCC1CC2)CCBr.[Br-]
• Canonical SMILES: BrCC[N+]12CCC(CC1)CC2.[Br-]
• InChI: InChI=1S/C9H17BrN.BrH/c10-4-8-11-5-1-9(2-6-11)3-7-11;/h9H,1-8H2;1H/q+1;/p-1
• InChIKey: RNBVASFUNCIZQJ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromoethyl)-1-azabicyclo[2.2.2]octan-1-ium bromide
• IUPAC Traditional name: 1-(2-bromoethyl)-1-azabicyclo[2.2.2]octan-1-ium bromide
• Synonyms: 1-(2-Bromoethyl)-1-azoniabicyclo[2.2.2]octane Bromide; N-(2-Bromoethyl)quinuclidinium, Bromide

Database IDs

• CAS Number: 104304-10-1
• PubChem SID: 162257024
• PubChem CID: 13552205

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -2.4583297
• LogD (pH = 7.4): -2.4583297
• Log P: -2.4583297
• Molar Refractivity: 63.1875 cm^3
• Polarizability: 19.990341 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Colourless Solid