diammonium hexanedioate

• ChemBase ID: 125810
• Molecular Formular: C6H16N2O4
• Molecular Mass: 180.20224
• Monoisotopic Mass: 180.111007
• SMILES: [O-]C(=O)CCCCC(=O)[O-].[NH4+].[NH4+]
• Canonical SMILES: [O-]C(=O)CCCCC(=O)[O-].[NH4+].[NH4+]
• InChI: InChI=1S/C6H10O4.2H3N/c7-5(8)3-1-2-4-6(9)10;;/h1-4H2,(H,7,8)(H,9,10);2*1H3
• InChIKey: ZRSKSQHEOZFGLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diammonium hexanedioate
• IUPAC Traditional name: diammonium adipate
• Synonyms: Ammonium hexanedioate; E359; Ammonium adipate

Database IDs

• CAS Number: 3385-41-9
• PubChem SID: 162220157
• PubChem CID: 167786
• Chemspider ID: 146777
• Wikipedia Title: Ammonium_adipate

CALCULATED PROPERTIES

• Acid pKa: 3.9174685
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.9542978
• LogD (pH = 7.4): -5.3871665
• Log P: 0.49065435
• Molar Refractivity: 54.4132 cm^3
• Polarizability: 12.73627 Å^3
• Polar Surface Area: 80.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true