chempirical

Bis(tributylammonium) pyrophosphate

C12H31NO7P2CAS 5975-18-8363.33 g/mol

Open in Covalent MOL file
NOPOHHOOPOOHOH
PhosphateTertiary amine

Properties

Molecular formula
C12H31NO7P2
Molar mass
363.33 g/mol
Exact mass
363.1576 Da
logP
2.88Crippen estimate
Polar surface area
127.5 Ų
H-bond donors / acceptors
4 / 4
Rotatable bonds
11

Identifiers

CAS number
5975-18-8
SMILES
CCCCN(CCCC)CCCC.O=P(O)(O)OP(=O)(O)O
InChIKey
WJFREWBMJPXLBS-UHFFFAOYSA-N
InChI
InChI=1S/C12H27N.H4O7P2/c1-4-7-10-13(11-8-5-2)12-9-6-3;1-8(2,3)7-9(4,5)6/h4-12H2,1-3H3;(H2,1,2,3)(H2,4,5,6)

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Names and synonyms

6 names
  • Diphosphoric acid, compd. with N,N-dibutyl-1-butanamine (1:2)
  • Tributylamine, pyrophosphate (2:1)
  • Tributylamine, pyrophosphate
  • Pyrophosphoric acid, compd. with tributylamine (1:2)
  • 1-Butanamine, N,N-dibutyl-, (diphosphate) (2:1)
  • Bis(tri-n-butylammonium) pyrophosphate

Work with Bis(tributylammonium) pyrophosphate

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

Tributylamine102-82-952 % similar Monolauryl phosphate2627-35-248 % similar Pyrophosphoric acid2466-09-348 % similar Butyldiethanolamine102-79-447 % similar 2-(Dibutylamino)ethanol102-81-847 % similar Tripentylamine621-77-244 % similar Trihexylamine102-86-343 % similar Tridodecylamine102-87-443 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook