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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: Ferrocholinate [inn], Lwi5zj8wvl, Iron choline citrate complex, Ferrocholinate (inn), Ferricholinatum, Ferrocholinatum

Molecular Formula

C₁₁H₂₄FeNO₁₁

Molecular Weight

402.15 g/mol

InChI Key

UQSASSBWRKBREL-UHFFFAOYSA-K

FDA UNII

LWI5ZJ8WVL

1 2D Structure

Ferrocholinatum

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-hydroxyethyl(trimethyl)azanium;iron(3+);2-oxidopropane-1,2,3-tricarboxylate;trihydrate

2.1.2 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

2.1.3 InChI Key

UQSASSBWRKBREL-UHFFFAOYSA-K

2.1.4 Canonical SMILES

C[N+](C)(C)CCO.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])[O-].O.O.O.[Fe+3]

2.2 Other Identifiers

2.2.1 UNII

LWI5ZJ8WVL

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Ferrocholinate [inn]

2. Lwi5zj8wvl

3. Iron Choline Citrate Complex

4. Ferrocholinate (inn)

5. Ferricholinatum

6. Ferrocholinatum

7. Ferrocolinato

8. Fre-sol

9. Ambrettolidelg

10. Ferrolip

11. Ferrocholinate Citrate

12. Fre-sol (tn)

13. Ferrocholinate Trihydrate

14. Unii-lwi5zj8wvl

15. Ferrocholinate [mi]

16. Iron-choline Citrate Complex

17. Ferrocholinatum [inn-latin]

18. Ferrocolinato [inn-spanish]

19. Ferrocholinate [mart.]

20. Ferrocholinate [who-dd]

21. Einecs 215-649-7

22. D07956

23. Iron 2-hydroxy-1,2,3-propanetricarboxylate Complex

24. Q27283219

25. (hydrogen Citrato(3-))triaquoiron, Choline Salt

26. 2-hydroxy-1,2,3-propanetricarboxylic Acid, Iron Complex

27. 2-hydroxy-n,n,n-trimethylethanaminium Triaqua(2-hydroxy-1,2,3-tricarboxylatoferrate, (oc-6-44)

28. Chelate Prepared By Reacting Equimolar Quantities Of Freshly Precipitated Ferric Hydroxide With Choline Dihydrogen Citrate

29. Ethanaminium, 2-hydroxy-n,n,n-trimethyl-, (oc-6-44)-triaqua(2-(hydroxy-.kappa.o)-1,2,3-propanetricarboxylato(4-)-.kappa.o1,.kappa.o2)ferrate(1-) (1:1)

30. Ethanaminium, 2-hydroxy-n,n,n-trimethyl-, (oc-6-44)-triaqua(2-hydroxy-1,2,3-propanetricarboxylato(4-))ferrate(1-)

31. Ethanaminium, 2-hydroxy-n,n,n-trimethyl-, Hydroxy(2-hydroxy-1,2,3-propanetricarboxylato(4-))ferrate(1-)

32. Ferrate(1-), Triaqua(2-hydroxy-1,2,3-propanetricarboxylato(4-))-, (oc-6-44)-, 2-hydroxy-n,n,n-trimethylethanaminium

2.4 Create Date

2010-07-01

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₂₄FeNO₁₁
Molecular Weight	402.15 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	4
Exact Mass	402.069871 g/mol
Monoisotopic Mass	402.069871 g/mol
Topological Polar Surface Area	167 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	257
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	6