CAS 72556-74-2

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Also known as: 72556-74-2, Calcium 2-(trimethylammonio)ethyl phosphate chloride tetrahydrate, Choline chloride o-(calcium phosphate), Choline chloride phosphate calcium salt, Phosphorylcholine chloride (calcium salt tetrahydrate), Mfcd00149983

Molecular Formula

C₅H₂₁CaClNO₈P

Molecular Weight

329.73 g/mol

InChI Key

JGULOZKZZMBGFX-UHFFFAOYSA-L

1 2D Structure

CAS 72556-74-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

calcium;2-(trimethylazaniumyl)ethyl phosphate;chloride;tetrahydrate

2.1.2 InChI

InChI=1S/C5H14NO4P.Ca.ClH.4H2O/c1-6(2,3)4-5-10-11(7,8)9;;;;;;/h4-5H2,1-3H3,(H-,7,8,9);;1H;4*1H2/q;+2;;;;;/p-2

2.1.3 InChI Key

JGULOZKZZMBGFX-UHFFFAOYSA-L

2.1.4 Canonical SMILES

C[N+](C)(C)CCOP(=O)([O-])[O-].O.O.O.O.[Cl-].[Ca+2]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 72556-74-2

2. Calcium 2-(trimethylammonio)ethyl Phosphate Chloride Tetrahydrate

3. Choline Chloride O-(calcium Phosphate)

4. Choline Chloride Phosphate Calcium Salt

5. Phosphorylcholine Chloride (calcium Salt Tetrahydrate)

6. Mfcd00149983

7. Calcium;2-(trimethylazaniumyl)ethyl Phosphate;chloride;tetrahydrate

8. 15557-11-6

9. Phosphorocholine Chloride Calcium Salt

10. C5h21caclno8p

11. Phosphorylcholine Chloride Calcium Salt Tetrahydrate

12. Dtxsid601035939

13. Ac8344

14. Calcium Phosphorylcholine Tetrahydrate

15. Phosphocholine Chloride Calcium Salt T

16. Akos030228626

17. Cs-w011965

18. Hy-w011249

19. Phosphocholine Chloride Calcium Salt Tet

20. Sy066821

21. J-650224

22. Q-201575

23. Calcium2-(trimethylammonio)ethylphosphatechloridetetrahydrate

24. Calcium Chloride 2-(trimethylazaniumyl)ethyl Phosphate Tetrahydrate

2.3 Create Date

2007-07-16

3 Chemical and Physical Properties

Molecular Formula	C₅H₂₁CaClNO₈P
Molecular Weight	329.73 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	3
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	76.4
Heavy Atom Count	17
Formal Charge	0
Complexity	147
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	7