Choline Bicarbonate

Synopsis, Chemistry

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Also known as: 78-73-9, Choline carbonate (1:1), Choline, hydrogen carbonate, 2-hydroxy-n,n,n-trimethylethanaminium hydrogencarbonate, (2-hydroxyethyl)trimethylammonium bicarbonate, V23dah2uhh

Molecular Formula

C₆H₁₅NO₄

Molecular Weight

165.19 g/mol

InChI Key

DQKGOGJIOHUEGK-UHFFFAOYSA-M

FDA UNII

V23DAH2UHH

1 2D Structure

Choline Bicarbonate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

hydrogen carbonate;2-hydroxyethyl(trimethyl)azanium

2.1.2 InChI

InChI=1S/C5H14NO.CH2O3/c1-6(2,3)4-5-7;2-1(3)4/h7H,4-5H2,1-3H3;(H2,2,3,4)/q+1;/p-1

2.1.3 InChI Key

DQKGOGJIOHUEGK-UHFFFAOYSA-M

2.1.4 Canonical SMILES

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

2.2 Other Identifiers

2.2.1 UNII

V23DAH2UHH

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 78-73-9

2. Choline Carbonate (1:1)

3. Choline, Hydrogen Carbonate

4. 2-hydroxy-n,n,n-trimethylethanaminium Hydrogencarbonate

5. (2-hydroxyethyl)trimethylammonium Bicarbonate

6. V23dah2uhh

7. Hydroxyethyltrimethylammonium Bicarbonate

8. Hydrogen Carbonate;2-hydroxyethyl(trimethyl)azanium

9. Choline, Carbonate (1:1) (salt)

10. Nsc-163321

11. Choline Hydrogen Carbonate

12. Unii-v23dah2uhh

13. Einecs 201-137-0

14. Nsc 163321

15. 2-hydroxyethyl)trimethylammonium Bicarbonate

16. Ec 201-137-0

17. Schembl182251

18. Dtxsid9051246

19. Ethanaminium, 2-hydroxy-n,n,n-trimethyl-, Carbonate (1:1) (salt)

20. Mfcd00031689

21. Nsc163321

22. Akos006228790

23. As-81041

24. Db-056329

25. Ft-0631347

26. E77589

27. 2-hydroxy-n,n,n-trimethylethanaminiumhydrogencarbonate

28. Ethanaminium,n,n-trimethyl-, Carbonate (1:1) (salt)

29. Q27291433

30. 2-hydroxy-n,n,n-trimethylethanaminium Hydrogen-carbonate

31. Ethanaminium, 2-hydroxy-n,n,n-trimethyl-, Carbonate (1:1)

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₆H₁₅NO₄
Molecular Weight	165.19 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	165.10010796 g/mol
Monoisotopic Mass	165.10010796 g/mol
Topological Polar Surface Area	80.6 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	71.3
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