tris((2-hydroxyethyl)trimethylazanium) 4-{[5-(carboxylatomethyl)-5-hydroxy-4,7-dioxo-1,3-dioxa-2-ferracycloheptan-2-yl]oxy}-2-(2-{[5-(carboxylatomethyl)-5-hydroxy-4,7-dioxo-1,3-dioxa-2-ferracycloheptan-2-yl]oxy}-2-oxoethyl)-2-hydroxy-4-oxobutanoate

• ChemBase ID: 102441
• Molecular Formular: C33H57Fe2N3O24
• Molecular Mass: 991.50138
• Monoisotopic Mass: 991.20307472
• SMILES: C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.OC(CC(=O)O[Fe]1OC(=O)CC(O)(CC(=O)[O-])C(=O)O1)(CC(=O)O[Fe]1OC(=O)CC(O)(CC(=O)[O-])C(=O)O1)C(=O)[O-]
• Canonical SMILES: O=C(CC(C(=O)[O-])(CC(=O)O[Fe]1OC(=O)CC(C(=O)O1)(O)CC(=O)[O-])O)O[Fe]1OC(=O)CC(C(=O)O1)(O)CC(=O)[O-].OCC[N+](C)(C)C.OCC[N+](C)(C)C.OCC[N+](C)(C)C
• InChI: InChI=1S/3C6H8O7.3C5H14NO.2Fe/c3*7-3(8)1-6(13,5(11)12)2-4(9)10;3*1-6(2,3)4-5-7;;/h3*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);3*7H,4-5H2,1-3H3;;/q;;;3*+1;2*+3/p-9
• InChIKey: VUAWANNGJIVEQA-UHFFFAOYSA-E

NAMES AND DATABASE IDS

Names

• IUPAC name: tris((2-hydroxyethyl)trimethylazanium) 4-{[5-(carboxylatomethyl)-5-hydroxy-4,7-dioxo-1,3-dioxa-2-ferracycloheptan-2-yl]oxy}-2-(2-{[5-(carboxylatomethyl)-5-hydroxy-4,7-dioxo-1,3-dioxa-2-ferracycloheptan-2-yl]oxy}-2-oxoethyl)-2-hydroxy-4-oxobutanoate
• IUPAC Traditional name: tris(choline) 4-{[5-(carboxylatomethyl)-5-hydroxy-4,7-dioxo-1,3-dioxa-2-ferracycloheptan-2-yl]oxy}-2-(2-{[5-(carboxylatomethyl)-5-hydroxy-4,7-dioxo-1,3-dioxa-2-ferracycloheptan-2-yl]oxy}-2-oxoethyl)-2-hydroxy-4-oxobutanoate
• Synonyms: Iron choline citrate; FERRIC CHOLINE CITRATE

Database IDs

• CAS Number: 1336-80-7
• EC Number: 215-649-7
• PubChem SID: 162089941
• PubChem CID: 44134720

CALCULATED PROPERTIES

• Acid pKa: 2.315093
• H Acceptors: 15
• H Donor: 3
• LogD (pH = 5.5): -10.7477255
• LogD (pH = 7.4): -13.920948
• Log P: -3.0994
• Molar Refractivity: 133.8174 cm^3
• Polarizability: 48.81979 Å^3
• Polar Surface Area: 338.88 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 230-245 °C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: KH2979000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: R:36/37/38
• Safety Statements: S:20-25-26-37/39
• EU Hazard Identification Number: 11