diiron(3+) ion hexakis(ethane-1,2-diamine) trisulfate

• ChemBase ID: 112250
• Molecular Formular: C12H48Fe2N12O12S3
• Molecular Mass: 760.46772
• Monoisotopic Mass: 760.13755304
• SMILES: [Fe+3].[Fe+3].NCCN.NCCN.NCCN.NCCN.NCCN.NCCN.[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-]
• Canonical SMILES: [O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].NCCN.NCCN.NCCN.NCCN.NCCN.NCCN.[Fe+3].[Fe+3]
• InChI: InChI=1S/6C2H8N2.2Fe.3H2O4S/c6*3-1-2-4;;;3*1-5(2,3)4/h6*1-4H2;;;3*(H2,1,2,3,4)/q;;;;;;2*+3;;;/p-6
• InChIKey: VXCQKPYJBNCKLI-UHFFFAOYSA-H

NAMES AND DATABASE IDS

Names

• IUPAC name: diiron(3+) ion hexakis(ethane-1,2-diamine) trisulfate
• IUPAC Traditional name: diferric iron hexakis(ethylenediamine) trisulfate; diiron(3+) ion hexakis(ethylenediamine) trisulfate
• Synonyms: FERRIC ETHYLENE DIAMINE SULFATE; Tris(ethylenediamine)iron(III) sulfate; 三(乙二胺)硫酸铁(III)

Database IDs

• MDL Number: MFCD00035682
• PubChem SID: 162106646
• PubChem CID: 19601230

CALCULATED PROPERTIES

• Acid pKa: -3.034349
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -5.569452
• LogD (pH = 7.4): -5.594027
• Log P: -0.841552
• Molar Refractivity: 11.5274 cm^3
• Polarizability: 6.037845 Å^3
• Polar Surface Area: 80.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder

Safety Information

• TSCA Listed: 否

DETAILS

MP Biomedicals - 05223149

MP Biomedicals Rare Chemical collection