1,3,4,6-tetramethyl-octahydroimidazo[4,5-d]imidazolidine-2,5-diol

• ChemBase ID: 58766
• Molecular Formular: C8H18N4O2
• Molecular Mass: 202.25412
• Monoisotopic Mass: 202.14297584
• SMILES: C1(N(C2C(N1C)N(C(N2C)O)C)C)O
• Canonical SMILES: OC1N(C)C2C(N1C)N(C(N2C)O)C
• InChI: InChI=1S/C8H18N4O2/c1-9-5-6(11(3)7(9)13)12(4)8(14)10(5)2/h5-8,13-14H,1-4H3
• InChIKey: HRMOIQMEBIVIDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,4,6-tetramethyl-octahydroimidazo[4,5-d]imidazolidine-2,5-diol
• IUPAC Traditional name: 1,3,4,6-tetramethyl-tetrahydroimidazo[4,5-d]imidazolidine-2,5-diol
• Synonyms: 1,3,4,6-Tetramethyloctahydroimidazo[4,5-d]-imidazole-2,5-diol

Database IDs

• MDL Number: MFCD16618454
• PubChem SID: 162063529
• PubChem CID: 51342100

CALCULATED PROPERTIES

• Acid pKa: 11.599471
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.5993779
• LogD (pH = 7.4): 0.6002527
• Log P: 0.6002916
• Molar Refractivity: 52.645 cm^3
• Polarizability: 21.37351 Å^3
• Polar Surface Area: 53.42 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false