3,3,7,7-tetraethyl-2-imino-2H,3H,5H,6H,7H-imidazo[1,2-c]imidazolidin-5-one

• ChemBase ID: 237018
• Molecular Formular: C13H22N4O
• Molecular Mass: 250.33998
• Monoisotopic Mass: 250.17936134
• SMILES: N12C(=NC(=N)C2(CC)CC)C(NC1=O)(CC)CC
• Canonical SMILES: CCC1(CC)NC(=O)N2C1=NC(=N)C2(CC)CC
• InChI: InChI=1S/C13H22N4O/c1-5-12(6-2)10-15-9(14)13(7-3,8-4)17(10)11(18)16-12/h14H,5-8H2,1-4H3,(H,16,18)
• InChIKey: GDCVIFYBIOMXBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,7,7-tetraethyl-2-imino-2H,3H,5H,6H,7H-imidazo[1,2-c]imidazolidin-5-one
• IUPAC Traditional name: 3,3,7,7-tetraethyl-2-imino-6H-imidazo[1,2-c]imidazolidin-5-one
• Synonyms: 3,3,7,7-tetraethyl-2-imino-2H,3H,5H,6H,7H-imidazo[1,2-c]imidazolidin-5-one

Database IDs

• MDL Number: MFCD22196660
• PubChem SID: 164292928
• PubChem CID: 71755840

CALCULATED PROPERTIES

• Acid pKa: 12.846172
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1930804
• LogD (pH = 7.4): 2.1960235
• Log P: 2.1960626
• Molar Refractivity: 79.9891 cm^3
• Polarizability: 27.02404 Å^3
• Polar Surface Area: 68.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.13

Product Information

• Purity: 95%