magnesium(2+) ion bis(2-amino-4-(1H-1,3-benzodiazol-2-yl)butanoate) decahydrate

• ChemBase ID: 183920
• Molecular Formular: C22H44MgN6O14
• Molecular Mass: 640.92156
• Monoisotopic Mass: 640.27659182
• SMILES: n1c([nH]c2c1cccc2)CCC(C(=O)[O-])N.n1c([nH]c2c1cccc2)CCC(C(=O)[O-])N.[Mg+2].O.O.O.O.O.O.O.O.O.O
• Canonical SMILES: [O-]C(=O)C(CCc1nc2c([nH]1)cccc2)N.[O-]C(=O)C(CCc1nc2c([nH]1)cccc2)N.O.O.O.O.O.O.O.O.O.O.[Mg+2]
• InChI: InChI=1S/2C11H13N3O2.Mg.10H2O/c2*12-7(11(15)16)5-6-10-13-8-3-1-2-4-9(8)14-10;;;;;;;;;;;/h2*1-4,7H,5-6,12H2,(H,13,14)(H,15,16);;10*1H2/q;;+2;;;;;;;;;;/p-2
• InChIKey: DWEPUXLEBNMJIC-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: magnesium(2+) ion bis(2-amino-4-(1H-1,3-benzodiazol-2-yl)butanoate) decahydrate
• IUPAC Traditional name: magnesium(2+) ion bis(2-amino-4-(1H-1,3-benzodiazol-2-yl)butanoate) decahydrate

Database IDs

• PubChem SID: 164239830
• PubChem CID: 44659141

CALCULATED PROPERTIES

• Acid pKa: 2.2714434
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8238037
• LogD (pH = 7.4): -1.5951725
• Log P: -1.5992924
• Molar Refractivity: 68.8903 cm^3
• Polarizability: 23.933186 Å^3
• Polar Surface Area: 94.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: 10 H2O
• Classification: Derivatives & analogs of Natural Compounds