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Dequest 2066

C9H27N3NaO15P5CAS 22042-96-2595.18 g/mol

Open in Covalent MOL file
O−POOHNNPOOHHOPOHOHONPOOHHOPOHOOHNa+
PhosphonateTertiary amine

Properties

Molecular formula
C9H27N3NaO15P5
Molar mass
595.18 g/mol
Exact mass
595.0028 Da
logP
-2.81Crippen estimate
Polar surface area
297.4 Ų
H-bond donors / acceptors
10 / 8
Rotatable bonds
16

Identifiers

CAS number
22042-96-2
SMILES
[O-]P(=O)(O)CN(CCN(CP(=O)(O)O)CP(=O)(O)O)CCN(CP(=O)(O)O)CP(=O)(O)O.[Na+]
InChIKey
AWOKITWLIUHWGX-UHFFFAOYSA-N
InChI
InChI=1S/C9H28N3O15P5.Na/c13-28(14,15)5-10(1-3-11(6-29(16,17)18)7-30(19,20)21)2-4-12(8-31(22,23)24)9-32(25,26)27;/h1-9H2,(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)(H2,25,26,27);

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Names and synonyms

15 names · show all
  • Phosphonic acid, P,P′,P′′,P′′′-[[(phosphonomethyl)imino]bis[2,1-ethanediylnitrilobis(methylene)]]tetrakis-, sodium salt (1:?)
  • Phosphonic acid, [[bis[2-[bis(phosphonomethyl)amino]ethyl]amino]methyl]-, sodium salt
  • Phosphonic acid, [[(phosphonomethyl)imino]bis[2,1-ethanediylnitrilobis(methylene)]]tetrakis-, sodium salt
  • Wayplex 55S
  • Sequion 40na32
  • Briquest 543-33S
  • Masquol P 550
  • Briquest 221
  • Briquest 543-25S
  • Diethylenetriaminepenta(methylenephosphonic acid) sodium salt
  • DETPM
  • Dequest 4066
  • Briquest 543-45AS
  • Briquest 543-45
  • Cublen D 3217N

Work with Dequest 2066

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

Similar compounds

Sodium (ethylenediamine)tetramethylenephosphonate22036-77-797 % similar Dtpmp15827-60-862 % similar Edtmp1429-50-159 % similar Pentasodium aminotris(methylphosphonic acid)2235-43-057 % similar P,P′,P′′,P′′′-[[(Phosphonomethyl)imino]bis[6,1-hexanediylnitrilobis(methylene)]]tetrakis[phosphonic acid]34690-00-152 % similar Hexanediaminetetra(methylenephosphonic acid)23605-74-548 % similar Atmp6419-19-847 % similar Polaris2439-99-836 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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