[2-hydroxy-3-(trimethylazaniumyl)propyl]trimethylazanium diiodide

• ChemBase ID: 110558
• Molecular Formular: C9H24I2N2O
• Molecular Mass: 430.1086
• Monoisotopic Mass: 429.9978094
• SMILES: [I-].[I-].C[N+](C)(C)CC(O)C[N+](C)(C)C
• Canonical SMILES: OC(C[N+](C)(C)C)C[N+](C)(C)C.[I-].[I-]
• InChI: InChI=1S/C9H24N2O.2HI/c1-10(2,3)7-9(12)8-11(4,5)6;;/h9,12H,7-8H2,1-6H3;2*1H/q+2;;/p-2
• InChIKey: UOZDOLIXBYLRAC-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-hydroxy-3-(trimethylazaniumyl)propyl]trimethylazanium diiodide
• IUPAC Traditional name: [2-hydroxy-3-(trimethylaminio)propyl]trimethylazanium diiodide
• Synonyms: Prolonium Iodide; HEXAMETHYLDIAMINOISOPROPANOL DIIODIDE

Database IDs

• CAS Number: 123-47-7
• PubChem SID: 162095977
• PubChem CID: 67158

CALCULATED PROPERTIES

• Acid pKa: 11.683004
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -8.746189
• LogD (pH = 7.4): -8.745765
• Log P: -8.746194
• Molar Refractivity: 75.7969 cm^3
• Polarizability: 20.852009 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true