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2D Structure
Also known as: Sodium barbital, 144-02-5, Sodium 5,5-diethylbarbiturate, Barbitone sodium, Veronal sodium, Sodium barbitone
Molecular Formula
C8H11N2NaO3
Molecular Weight
206.17  g/mol
InChI Key
RGHFKWPGWBFQLN-UHFFFAOYSA-M

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
sodium;5,5-diethyl-4,6-dioxo-1H-pyrimidin-2-olate
2.1.2 InChI
InChI=1S/C8H12N2O3.Na/c1-3-8(4-2)5(11)9-7(13)10-6(8)12;/h3-4H2,1-2H3,(H2,9,10,11,12,13);/q;+1/p-1
2.1.3 InChI Key
RGHFKWPGWBFQLN-UHFFFAOYSA-M
2.1.4 Canonical SMILES
CCC1(C(=O)NC(=NC1=O)[O-])CC.[Na+]
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. Sodium Barbital

2. 144-02-5

3. Sodium 5,5-diethylbarbiturate

4. Barbitone Sodium

5. Veronal Sodium

6. Sodium Barbitone

7. Barbital, Sodium

8. 5,5-diethylbarbituric Acid Sodium Salt

9. Sodium 5,5-diethyl-4,6-dioxo-1,4,5,6-tetrahydropyrimidin-2-olate

10. Sodium;5,5-diethyl-4,6-dioxo-1h-pyrimidin-2-olate

11. Embinal

12. Natrinal

13. Nervoseton

14. Soprinal

15. Thyalone

16. Sodium Veronal

17. Barbital Soluble

18. Soluble Barbital

19. Barbital Na

20. Barbitalum-natrium

21. Sodium Malonylurea

22. Sodium Ethylbarbital

23. Sodium Derivative Of 5,5-diethylbarbituric Acid

24. Barbital Sodico

25. Diethylmalonylurea Sodium

26. Natriumbarbitals

27. Sodium Diethylbarbiturate

28. Barbital Sodique

29. Barbitale Sodico

30. Natriumbarbitals [german]

31. Barbitale Sodico [dcit]

32. Diethylbarbiturate Monosodium

33. Barbitalum Natricum

34. 275l5m93qs

35. Barbital Sodico [inn-spanish]

36. Barbital Sodique [inn-french]

37. Ccris 3065

38. Barbitalum Natricum [inn-latin]

39. Barbital, Sodium Deriv.

40. Barbitone, Sodium Deriv.

41. Einecs 205-613-9

42. Barbital Sodium [inn:nf]

43. Unii-275l5m93qs

44. Ai3-02728

45. 2,4,6(1h,3h,5h)-pyrimidinetrione, 5,5-diethyl-, Monosodium Salt

46. 5,5-diethylbarbituric Acid Sodium Deriv.

47. Dsstox_cid_128

48. Dsstox_rid_75387

49. Dsstox_gsid_20128

50. Schembl236588

51. Barbituric Acid, 5,5-diethyl-, Sodium Salt

52. Dtxsid3020128

53. Bcp17724

54. Tox21_200862

55. Akos005111158

56. Akos015914161

57. Ncgc00258416-01

58. Cas-144-02-5

59. 5,5-diethylbarbituric Acid Salt Sodium Salt

60. B0002

61. S-4460

62. Q4078035

63. Sodium 5,5-diethylbarbiturate, Purum, >=99.0% (nt)

64. Sodium 5,5-diethylbarbiturate, Bioultra, >=99.0% (nt)

65. Sodium 5,5-diethylbarbiturate, Puriss. P.a., >=99.0% (nt)

66. Sodium 5,5-diethylbarbiturate, Saj Special Grade, >=98.0%

2.3 Create Date
2008-02-05
3 Chemical and Physical Properties
Molecular Weight 206.17 g/mol
Molecular Formula C8H11N2NaO3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass206.06673650 g/mol
Monoisotopic Mass206.06673650 g/mol
Topological Polar Surface Area81.6 Ų
Heavy Atom Count14
Formal Charge0
Complexity284
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2