1-methyl-2-[2-(trimethylazaniumyl)ethyl]pyridin-1-ium diiodide

• ChemBase ID: 78747
• Molecular Formular: C11H20I2N2
• Molecular Mass: 434.09884
• Monoisotopic Mass: 433.97159465
• SMILES: [n+]1(ccccc1CC[N+](C)(C)C)C.[I-].[I-]
• Canonical SMILES: C[n+]1ccccc1CC[N+](C)(C)C.[I-].[I-]
• InChI: InChI=1S/C11H20N2.2HI/c1-12-9-6-5-7-11(12)8-10-13(2,3)4;;/h5-7,9H,8,10H2,1-4H3;2*1H/q+2;;/p-2
• InChIKey: ITSSWBLWEGIADA-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-[2-(trimethylazaniumyl)ethyl]pyridin-1-ium diiodide
• IUPAC Traditional name: 1-methyl-2-[2-(trimethylaminio)ethyl]pyridin-1-ium diiodide
• Synonyms: 1-methyl-2-[2-(1,1,1-trimethylammonio)ethyl]pyridinium diiodide

Database IDs

• MDL Number: MFCD00111249
• PubChem SID: 162043510
• PubChem CID: 134624

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -7.5560994
• LogD (pH = 7.4): -7.5560994
• Log P: -7.5560994
• Molar Refractivity: 68.9395 cm^3
• Polarizability: 22.054087 Å^3
• Polar Surface Area: 3.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true