1-dodecyl-3-methyl-1H-imidazol-3-ium iodide

• ChemBase ID: 142516
• Molecular Formular: C16H31IN2
• Molecular Mass: 378.33521
• Monoisotopic Mass: 378.153197
• SMILES: CCCCCCCCCCCCn1cc[n+](c1)C.[I-]
• Canonical SMILES: CCCCCCCCCCCCn1cc[n+](c1)C.[I-]
• InChI: InChI=1S/C16H31N2.HI/c1-3-4-5-6-7-8-9-10-11-12-13-18-15-14-17(2)16-18;/h14-16H,3-13H2,1-2H3;1H/q+1;/p-1
• InChIKey: RQVJLVQTNZVVRZ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-dodecyl-3-methyl-1H-imidazol-3-ium iodide
• IUPAC Traditional name: 1-dodecyl-3-methylimidazolium iodide
• Synonyms: 1-Lauryl-3-methylimidazolium iodide; 1-Dodecyl-3-methylimidazolium iodide; 1-月桂基-3-甲基咪唑碘化物; 1-十二烷基-3-甲基咪唑碘化物

Database IDs

• CAS Number: 81995-09-7
• MDL Number: MFCD07784445
• PubChem SID: 24851019; 162236745
• PubChem CID: 16211417

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.4105719
• LogD (pH = 7.4): 1.4105719
• Log P: 1.4105719
• Molar Refractivity: 79.5343 cm^3
• Polarizability: 31.207644 Å^3
• Polar Surface Area: 8.81 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0%
• Impurities: ≤0.5% water
• Empirical Formula (Hill Notation): C16H31IN2

DETAILS

Sigma Aldrich - 18289

Packaging
5, 50 g in poly bottle