4,5-dichloro-1-[4-(4,5-dichloro-1H-imidazol-1-yl)butyl]-1H-imidazole

• ChemBase ID: 82924
• Molecular Formular: C10H10Cl4N4
• Molecular Mass: 328.0252
• Monoisotopic Mass: 325.96595706
• SMILES: n1cn(CCCCn2c(c(Cl)nc2)Cl)c(c1Cl)Cl
• Canonical SMILES: Clc1n(CCCCn2cnc(c2Cl)Cl)cnc1Cl
• InChI: InChI=1S/C10H10Cl4N4/c11-7-9(13)17(5-15-7)3-1-2-4-18-6-16-8(12)10(18)14/h5-6H,1-4H2
• InChIKey: XTGAHAHEVHGMOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dichloro-1-[4-(4,5-dichloro-1H-imidazol-1-yl)butyl]-1H-imidazole
• IUPAC Traditional name: 4,5-dichloro-1-[4-(4,5-dichloroimidazol-1-yl)butyl]imidazole
• Synonyms: 4,5-dichloro-1-[4-(4,5-dichloro-1H-imidazol-1-yl)butyl]-1H-imidazole

Database IDs

• MDL Number: MFCD00662105
• PubChem SID: 162070043
• PubChem CID: 2779310

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8459785
• LogD (pH = 7.4): 2.8492143
• Log P: 2.8492556
• Molar Refractivity: 76.704 cm^3
• Polarizability: 28.739185 Å^3
• Polar Surface Area: 35.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true