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

Hazards

Warning
Irritant (GHS07)

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P333+P317, P337+P317, P362+P364, P501

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

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.

2-Hydroxy-1,2,3-propanetricarboxylic acid hydrate (1:1)5949-29-1Hydrate Citric acid77-92-9Free acid Choline62-49-7Cation Choline chloride67-48-1Salt Choline hydroxide123-41-1Salt Trisodium citrate68-04-2Salt Choline bitartrate87-67-2Salt Potassium citrate866-84-2Salt Calcium citrate813-94-5Salt Ammonium ferric citrate1185-57-5Salt Disodium citrate144-33-2Salt Monosodium citrate18996-35-5Salt

Similar compounds

Betaine monohydrate17146-86-040 % similar Betaine monohydrate590-47-640 % similar (3-Carboxypropyl)trimethylammonium chloride6249-56-533 % similar (±)-Carnitine461-06-333 % similar (+)-Carnitine541-14-033 % similar (-)-Carnitine541-15-133 % similar Trimethylglycine107-43-733 % similar (S)-3-Carboxy-2-hydroxy-N,N,N-trimethylpropan-1-aminium chloride10017-44-431 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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