Choline Dihydrogen Citrate

Synopsis, Chemistry

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Also known as: Choline citrate (1:1), 2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;2-hydroxyethyl(trimethyl)azanium, Cirrocolina, Citracholin, Citracholine, Citrocholine

Molecular Formula

C₁₁H₂₁NO₈

Molecular Weight

295.29 g/mol

InChI Key

WRPUOFKIGGWQIJ-UHFFFAOYSA-M

1 2D Structure

Choline Dihydrogen Citrate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;2-hydroxyethyl(trimethyl)azanium

2.1.2 InChI

InChI=1S/C6H8O7.C5H14NO/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-6(2,3)4-5-7/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);7H,4-5H2,1-3H3/q;+1/p-1

2.1.3 InChI Key

WRPUOFKIGGWQIJ-UHFFFAOYSA-M

2.1.4 Canonical SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Choline Citrate (1:1)

2. 2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;2-hydroxyethyl(trimethyl)azanium

3. Cirrocolina

4. Citracholin

5. Citracholine

6. Citrocholine

7. Colicitrin

8. Neurotropan

9. Cholinvel

10. Citrocol

11. Delichol

12. Cholex

13. Ethanaminium, 2-hydroxy-n,n,n-trimethyl-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1)

14. Einecs 201-068-6

15. Choline Hydrogencitrate

16. Unii-dq8hhp07gl

17. Choline Dihydrogen Citrate (tn)

18. Choline Dihydrogen Citrate [nf]

19. Schembl16267377

20. Dtxsid30889325

21. Ls-14019

22. Salts Of (2-hydroxyethyl)trimethylammonium

23. D07691

24. 4-amino-4-(2-carboxyethyl)-heptanedioicacid

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₂₁NO₈
Molecular Weight	295.29 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	6
Exact Mass	295.12671663 g/mol
Monoisotopic Mass	295.12671663 g/mol
Topological Polar Surface Area	155 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	268
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	2