1-[6-(1H-imidazol-1-yl)hexyl]-1H-imidazole

• ChemBase ID: 4622
• Molecular Formular: C12H18N4
• Molecular Mass: 218.29812
• Monoisotopic Mass: 218.1531466
• SMILES: c1cncn1CCCCCCn1cncc1
• Canonical SMILES: C(CCn1cncc1)CCCn1cncc1
• InChI: InChI=1S/C12H18N4/c1(3-7-15-9-5-13-11-15)2-4-8-16-10-6-14-12-16/h5-6,9-12H,1-4,7-8H2
• InChIKey: CHRPUSCNMSNSKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[6-(1H-imidazol-1-yl)hexyl]-1H-imidazole
• IUPAC Traditional name: 1-[6-(imidazol-1-yl)hexyl]imidazole
• Synonyms: 1,1'-HEXANE-1,6-DIYLBIS(1H-IMIDAZOLE)

Database IDs

• PubChem SID: 160968054; 99443439
• PubChem CID: 16122577

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.3860868
• LogD (pH = 7.4): 1.314415
• Log P: 1.4518385
• Molar Refractivity: 64.562 cm^3
• Polarizability: 24.437046 Å^3
• Polar Surface Area: 35.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.07
• LOG S: -2.35
• Solubility (Water): 9.73e-01 g/l

DETAILS

DrugBank - DB06968

Drug information: experimental