Pentasodium aminotris(methylphosphonic acid)

C3H7NNa5O9P3CAS 2235-43-0408.96 g/mol

Open in Covalent MOL file
O−PO−ONPO−O−OPO−OHONa+Na+Na+Na+Na+
PhosphonateTertiary amine

Properties

Molecular formula
C3H7NNa5O9P3
Molar mass
408.96 g/mol
Exact mass
408.8822 Da
logP
-3.21Crippen estimate
Polar surface area
175.8 Ų
H-bond donors / acceptors
6 / 4
Rotatable bonds
6

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
2235-43-0
SMILES
[O-]P([O-])(=O)CN(CP([O-])([O-])=O)CP([O-])(=O)O.[Na+].[Na+].[Na+].[Na+].[Na+]
InChI

The InChI we hold for this record describes the parent acid and the metal separately rather than the salt above, so it is not shown here.

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Names and synonyms

13 names · show all
  • Phosphonic acid, P,P′,P′′-[nitrilotris(methylene)]tris-, sodium salt (1:5)
  • Phosphonic acid, [nitrilotris(methylene)]tri-, pentasodium salt
  • Phosphonic acid, [nitrilotris(methylene)]tris-, pentasodium salt
  • Pentasodium[nitrilotris(methylene)]triphosphonate
  • Nitrilotris(methylenephosphonic acid) pentasodium salt
  • Aminotris(methylenephosphonic acid) pentasodium salt
  • Dequest 2006
  • Pentasodium nitrilotris(methylenephosphonate)
  • Kenrox 106
  • Aminotri(methylenephosphonic acid) pentasodium salt
  • DQ 2006
  • Pentasodium nitrilotrimethylenephosphonate
  • Pentasodium aminotris(methylenephosphonate)

Work with Pentasodium aminotris(methylphosphonic acid)

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

ATMP6419-19-8Free acid

Similar compounds

Sodium (ethylenediamine)tetramethylenephosphonate22036-77-759 % similar Dequest 206622042-96-257 % similar Monosodium phosphate7558-80-733 % similar Monosodium phosphate89140-32-933 % similar Disodium phosphate7558-79-432 % similar Sodium dihydrogen phosphate monohydrate10049-21-530 % similar Ammonium sodium phosphate (NH4NaHPO4)13011-54-630 % similar Sodium dihydrogen phosphate dihydrate13472-35-030 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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