ammonium disodium pentacyanoirontriuide amine dihydrate

• ChemBase ID: 156119
• Molecular Formular: C5H11FeN7Na2O2
• Molecular Mass: 303.01108
• Monoisotopic Mass: 303.01189869
• SMILES: C(#N)[Fe-3](C#N)(C#N)(C#N)C#N.[NH4+].N.O.O.[Na+].[Na+]
• Canonical SMILES: N#C[Fe-3](C#N)(C#N)(C#N)C#N.N.[NH4+].O.O.[Na+].[Na+]
• InChI: InChI=1S/5CN.Fe.2H3N.2Na.2H2O/c5*1-2;;;;;;;/h;;;;;;2*1H3;;;2*1H2/q;;;;;-3;;;2*+1;;/p+1
• InChIKey: KKOSAQPOWHOOED-UHFFFAOYSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: ammonium disodium pentacyanoirontriuide amine dihydrate
• IUPAC Traditional name: ammonium disodium pentacyanoirontriuide amine dihydrate
• Synonyms: Ammonium disodium pentacyanoammineferrate dihydrate; 二钠五氰氨络物高铁酸盐铵 二水合物

Database IDs

• CAS Number: 36682-41-4(anhydrous)
• EC Number: 253-156-9
• MDL Number: MFCD10567217
• PubChem SID: 24846267; 162250257
• PubChem CID: 71312272

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.1495
• LogD (pH = 7.4): -0.1495
• Log P: -0.1495
• Molar Refractivity: 33.278 cm^3
• Polarizability: 13.638733 Å^3
• Polar Surface Area: 118.95 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥95.0% (AAS)
• Grade: purum
• Linear Formula: Na2NH4[Fe(CN)5NH3] · 2H2O