dihydroxytetrakis(1H-imidazol-1-yl)copperylium

• ChemBase ID: 3844
• Molecular Formular: C12H14CuN8O2+
• Molecular Mass: 365.83796
• Monoisotopic Mass: 365.05356923
• SMILES: O[Cu+](O)(n1ccnc1)(n1ccnc1)(n1ccnc1)n1ccnc1
• Canonical SMILES: O[Cu+](n1cncc1)(n1cncc1)(n1cncc1)(n1cncc1)O
• InChI: InChI=1S/4C3H3N2.Cu.2H2O/c4*1-2-5-3-4-1;;;/h4*1-3H;;2*1H2/q4*-1;+7;;/p-2
• InChIKey: ZBGFHAOHCLIAFH-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: dihydroxytetrakis(1H-imidazol-1-yl)copperylium
• IUPAC Traditional name: dihydroxytetrakis(imidazol-1-yl)copperylium
• Synonyms: Tetra(Imidazole)Diaquacopper (I)

Database IDs

• PubChem SID: 46507077; 160967281
• PubChem CID: 23644324

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.375101
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.702016
• LogD (pH = 7.4): -2.79278
• Log P: -2.724
• Molar Refractivity: 83.6232 cm^3
• Polarizability: 32.485443 Å^3
• Polar Surface Area: 111.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.58
• LOG S: -2.62
• Solubility (Water): 9.68e-01 g/l

DETAILS

DrugBank - DB04231

Drug information: experimental