hexaammonium 9-[(5-oxido-1,1,3,3,5,5-hexaoxotritungstoxan-1-yl)oxy]-1,1,3,3,5,5,7,7,11,11,13,13,15,15,17,17-hexadecaoxononatungstoxane-1,9,9,9,17-pentakis(olate) hydrate

• ChemBase ID: 109532
• Molecular Formular: H26N6O40W12
• Molecular Mass: 2956.30264
• Monoisotopic Mass: 2957.42965166
• SMILES: [NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].O.[O-][W](=O)(=O)O[W](=O)(=O)O[W](=O)(=O)O[W](=O)(=O)O[W]([O-])([O-])([O-])(O[W](=O)(=O)O[W](=O)(=O)O[W](=O)(=O)[O-])O[W](=O)(=O)O[W](=O)(=O)O[W](=O)(=O)O[W](=O)(=O)[O-]
• Canonical SMILES: [O-][W](O[W](=O)(=O)O[W](=O)(=O)O[W](=O)(=O)O[W](=O)(=O)[O-])(O[W](=O)(=O)O[W](=O)(=O)O[W](=O)(=O)O[W](=O)(=O)[O-])(O[W](=O)(=O)O[W](=O)(=O)O[W](=O)(=O)[O-])([O-])[O-].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].O
• InChI: InChI=1S/6H3N.H2O.39O.12W/h6*1H3;1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;6*-1;;;;;;;;;;;;/p+6
• InChIKey: LPUKHQWMGGHMKU-UHFFFAOYSA-T

NAMES AND DATABASE IDS

Names

• IUPAC name: hexaammonium 9-[(5-oxido-1,1,3,3,5,5-hexaoxotritungstoxan-1-yl)oxy]-1,1,3,3,5,5,7,7,11,11,13,13,15,15,17,17-hexadecaoxononatungstoxane-1,9,9,9,17-pentakis(olate) hydrate
• IUPAC Traditional name: hexaammonium 9-[(5-oxido-1,1,3,3,5,5-hexaoxotritungstoxan-1-yl)oxy]-1,1,3,3,5,5,7,7,11,11,13,13,15,15,17,17-hexadecaoxononatungstoxane-1,9,9,9,17-pentakis(olate) hydrate
• Synonyms: AMMONIUM METATUNGSTATE

Database IDs

• CAS Number: 12028-48-7
• PubChem SID: 162095266
• PubChem CID: 25113228

CALCULATED PROPERTIES

• Acid pKa: 11.98665
• H Acceptors: 28
• H Donor: 0
• LogD (pH = 5.5): -7.9648004
• LogD (pH = 7.4): -7.9648113
• Log P: -7.9648
• Molar Refractivity: 55.2534 cm^3
• Polarizability: 120.10088 Å^3
• Polar Surface Area: 615.43 Å^2
• Rotatable Bonds: 22
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05211478

MP Biomedicals Rare Chemical collection