4,5-diamino-4,5-bis(2-hydroxypropyl)octane-2,7-diol

• ChemBase ID: 796410
• Molecular Formular: C14H32N2O4
• Molecular Mass: 292.41488
• Monoisotopic Mass: 292.23620751
• SMILES: C(C(N)(CC(C)O)CC(C)O)(N)(CC(C)O)CC(C)O
• Canonical SMILES: CC(CC(C(CC(O)C)(CC(O)C)N)(CC(O)C)N)O
• InChI: InChI=1S/C14H32N2O4/c1-9(17)5-13(15,6-10(2)18)14(16,7-11(3)19)8-12(4)20/h9-12,17-20H,5-8,15-16H2,1-4H3
• InChIKey: BTFWUAGJCGBJMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-diamino-4,5-bis(2-hydroxypropyl)octane-2,7-diol
• IUPAC Traditional name: 4,5-diamino-4,5-bis(2-hydroxypropyl)octane-2,7-diol
• Synonyms: 1,1',1'',1'''-(Ethane-1,2-diylbis(azanetriyl))tetrakis(propan-2-ol)

Database IDs

• CAS Number: 102-60-3

CALCULATED PROPERTIES

• Acid pKa: 14.999558
• H Acceptors: 6
• H Donor: 6
• LogD (pH = 5.5): -6.136624
• LogD (pH = 7.4): -3.921752
• Log P: -2.3096402
• Molar Refractivity: 79.2942 cm^3
• Polarizability: 32.060474 Å^3
• Polar Surface Area: 132.96 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 97%