chempirical

Ferrocholinate

C11H24FeNO11CAS 1336-80-7402.15 g/mol

Open in Covalent MOL file
N+OHH2OH2OH2OOO−O−OO−OO−Fe3+
AlcoholCarboxylic acidQuaternary ammonium

Properties

Molecular formula
C11H24FeNO11
Molar mass
402.15 g/mol
Exact mass
402.0699 Da
logP
-8.68Crippen estimate
Polar surface area
258.2 Ų
H-bond donors / acceptors
1 / 8
Rotatable bonds
7

Identifiers

CAS number
1336-80-7
SMILES
C[N+](C)(C)CCO.O.O.O.O=C([O-])CC([O-])(CC(=O)[O-])C(=O)[O-].[Fe+3]
InChIKey
UQSASSBWRKBREL-UHFFFAOYSA-K
InChI
InChI=1S/C6H7O7.C5H14NO.Fe.3H2O/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-6(2,3)4-5-7;;;;/h1-2H2,(H,7,8)(H,9,10)(H,11,12);7H,4-5H2,1-3H3;;3*1H2/q-1;+1;+3;;;/p-3

Weigh it out

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

Names and synonyms

12 names
  • Ethanaminium, 2-hydroxy-N,N,N-trimethyl-, (OC-6-44)-triaqua[2-(hydroxy-κO)-1,2,3-propanetricarboxylato(4-)-κO1,κO2]ferrate(1-) (1:1)
  • Ethanaminium, 2-hydroxy-N,N,N-trimethyl-, (OC-6-44)-triaqua[2-hydroxy-1,2,3-propanetricarboxylato(4-)]ferrate(1-)
  • Ethanaminium, 2-hydroxy-N,N,N-trimethyl-, (OC-6-44)-triaqua[2-(hydroxy-κO)-1,2,3-propanetricarboxylato(4-)-κO1,κO2]ferrate(1-)
  • Ferrate(1-), triaqua[2-hydroxy-1,2,3-propanetricarboxylato(4-)]-, (OC-6-44)-, 2-hydroxy-N,N,N-trimethylethanaminium
  • 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, iron complex
  • Ferrate(1-), triaqua[2-(hydroxy-κO)-1,2,3-propanetricarboxylato(4-)-κO1,κO2]-, (OC-6-44)-, 2-hydroxy-N,N,N-trimethylethanaminium
  • Iron choline citrate complex
  • Ferrolip
  • Chel-iron
  • Ferric choline citrate
  • Ferricholinate
  • Ferrocholate

Work with Ferrocholinate

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

Ferric citrate trihydrate17217-76-449 % similar Choline dihydrogen citrate77-91-846 % similar Iron citrate2338-05-842 % similar Ferrous citrate23383-11-142 % similar Iron(III) citrate3522-50-742 % similar Choline bicarbonate78-73-942 % similar Ammonium ferric citrate1185-57-540 % similar Trilithium citrate tetrahydrate6080-58-640 % similar

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

Elsewhere

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