1,3-bis(propan-2-yl)-1H-imidazol-3-ium oxidanide

• ChemBase ID: 167933
• Molecular Formular: C9H18N2O
• Molecular Mass: 170.25202
• Monoisotopic Mass: 170.14191321
• SMILES: c1cn(c[n+]1C(C)C)C(C)C.[OH-]
• Canonical SMILES: CC(n1cc[n+](c1)C(C)C)C.[OH-]
• InChI: InChI=1S/C9H17N2.H2O/c1-8(2)10-5-6-11(7-10)9(3)4;/h5-9H,1-4H3;1H2/q+1;/p-1
• InChIKey: HXGZXUVDQQOSAR-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(propan-2-yl)-1H-imidazol-3-ium oxidanide
• IUPAC Traditional name: 1,3-diisopropylimidazol-1-ium oxidanide
• Synonyms: 1,3-Bis(1-methylethyl)-1H-imidazolium Hydroxide; 1,3-Diisopropyl-1H-imidazolium Hydroxide

Database IDs

• CAS Number: 137836-88-5
• PubChem SID: 162262066
• PubChem CID: 22451113

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -1.9231105
• LogD (pH = 7.4): -1.9231105
• Log P: -1.9231105
• Molar Refractivity: 47.1875 cm^3
• Polarizability: 18.286581 Å^3
• Polar Surface Area: 8.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D459385

1,3-Diisopropyl-1H-imidazolium hydroxide is an organic template for preparing a small crystal SSZ-32 zeolite, known as SSZ-32X used in a hydrocarbon conversion process.

REFERENCES

• Wright, P., et al.: J. Chem. Soc. Chem. Comm., 1117 (1985)