chempirical

P,P′,P′′,P′′′-[[(Phosphonomethyl)imino]bis[6,1-hexanediylnitrilobis(methylene)]]tetrakis[phosphonic acid]

C17H44N3O15P5CAS 34690-00-1685.41 g/mol

Open in Covalent MOL file
OPHOOHNNPOOHHOPOHOHONPOOHHOPOHOOH
PhosphonateTertiary amine

Properties

Molecular formula
C17H44N3O15P5
Molar mass
685.41 g/mol
Exact mass
685.1461 Da
logP
0.69Crippen estimate
Polar surface area
297.4 Ų
H-bond donors / acceptors
10 / 8
Rotatable bonds
24

Identifiers

CAS number
34690-00-1
SMILES
O=P(O)(O)CN(CCCCCCN(CP(=O)(O)O)CP(=O)(O)O)CCCCCCN(CP(=O)(O)O)CP(=O)(O)O
InChIKey
YWMWZKYVGNWJPU-UHFFFAOYSA-N
InChI
InChI=1S/C17H44N3O15P5/c21-36(22,23)13-18(9-5-1-3-7-11-19(14-37(24,25)26)15-38(27,28)29)10-6-2-4-8-12-20(16-39(30,31)32)17-40(33,34)35/h1-17H2,(H2,21,22,23)(H2,24,25,26)(H2,27,28,29)(H2,30,31,32)(H2,33,34,35)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

12 names
  • Phosphonic acid, P,P′,P′′,P′′′-[[(phosphonomethyl)imino]bis[6,1-hexanediylnitrilobis(methylene)]]tetrakis-
  • Phosphonic acid, [[(phosphonomethyl)imino]bis[6,1-hexanediylnitrilobis(methylene)]]tetrakis-
  • Triaminodihexylenepentakis(methylenephosphonic acid)
  • Unihib 1704
  • Lonza 1704
  • (Dihexyltriaminepenta(methylenephosphonic acid))
  • Briquest 5123-45A
  • Bis(hexamethylenetriamine)penta(methylenephosphonic acid)
  • Dihexamethylenetriaminepentakis(methylenephosphonic acid)
  • Dequest 2090
  • BHTPMP
  • N-(6-Aminohexyl)-1,6-hexanediamine penta(methylene phosphonic acid)

Work with P,P′,P′′,P′′′-[[(Phosphonomethyl)imino]bis[6,1-hexanediylnitrilobis(methylene)]]tetrakis[phosphonic 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

Similar compounds

Hexanediaminetetra(methylenephosphonic acid)23605-74-595 % similar Dtpmp15827-60-877 % similar Edtmp1429-50-173 % similar Dequest 206622042-96-252 % similar Sodium (ethylenediamine)tetramethylenephosphonate22036-77-748 % similar Polaris2439-99-845 % similar N-(Phosphonomethyl)iminodiacetic acid5994-61-645 % similar Medronic acid1984-15-243 % similar

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

Elsewhere

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