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

• ChemBase ID: 237017
• Molecular Formular: C11H18N4O
• Molecular Mass: 222.28682
• Monoisotopic Mass: 222.14806122
• SMILES: N12C(=NC(=N)C2(CC)C)C(NC1=O)(CC)C
• Canonical SMILES: CCC1(C)NC(=O)N2C1=NC(=N)C2(C)CC
• InChI: InChI=1S/C11H18N4O/c1-5-10(3)8-13-7(12)11(4,6-2)15(8)9(16)14-10/h12H,5-6H2,1-4H3,(H,14,16)
• InChIKey: RXYSIYYOAXVIPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22196659
• PubChem SID: 164292927
• PubChem CID: 71755839

CALCULATED PROPERTIES

• Acid pKa: 12.871656
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1485798
• LogD (pH = 7.4): 1.1509856
• Log P: 1.1510177
• Molar Refractivity: 70.9411 cm^3
• Polarizability: 23.351833 Å^3
• Polar Surface Area: 68.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.072

Product Information

• Purity: 95%