DSSTox_CID_31403

Synopsis, Chemistry

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Also known as: 105613-48-7, Dl hm-pao, G29272nckl, Hexametazime, Exametazima, Exametazimum

Molecular Formula

C₁₃H₂₈N₄O₂

Molecular Weight

272.39 g/mol

InChI Key

BPNZYADGDZPRTK-UDUYQYQQSA-N

FDA UNII

G29272NCKL

Exametazime is a diagnostic radiopharmaceutical agent commonly used for the preparation of Tc99m Exametazime injection. It acts as a chelating agent for the radioisotope technetium-99m to form a cationic complex. It is used in the detection of altered regional cerebral perfusion and for the radiolabeling of autologous leukocytes.

1 2D Structure

DSSTox_CID_31403

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(NE)-N-[(3R)-3-[[3-[[(2R,3E)-3-hydroxyiminobutan-2-yl]amino]-2,2-dimethylpropyl]amino]butan-2-ylidene]hydroxylamine

2.1.2 InChI

InChI=1S/C13H28N4O2/c1-9(11(3)16-18)14-7-13(5,6)8-15-10(2)12(4)17-19/h9-10,14-15,18-19H,7-8H2,1-6H3/b16-11+,17-12+/t9-,10-/m1/s1

2.1.3 InChI Key

BPNZYADGDZPRTK-UDUYQYQQSA-N

2.1.4 Canonical SMILES

CC(C(=NO)C)NCC(C)(C)CNC(C)C(=NO)C

2.1.5 Isomeric SMILES

C[C@@H](NCC(CN[C@@H](/C(=N/O)/C)C)(C)C)/C(=N/O)/C

2.2 Other Identifiers

2.2.1 UNII

G29272NCKL

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 3,3'-((2,2,-dimethyl-1,3-propanediyl)diimino)bis-2-butanone Dioxime, (r*,r*-(e,e))-

2.3.2 Depositor-Supplied Synonyms

1. 105613-48-7

2. Dl Hm-pao

3. G29272nckl

4. Hexametazime

5. Exametazima

6. Exametazimum

7. Hmpao

8. Dl-hm-pao

9. Dl-hmpao

10. Exametazimum [latin]

11. Exametazima [spanish]

12. Unii-g29272nckl

13. Technetium Tc99m Exametazime

14. Hexamethylpropylene Amine Oxide

15. Exametazime [usan:inn:ban:jan]

16. Meso-rich Exametazime

17. Exametazime [ii]

18. Exametazime [mi]

19. Exametazime [inn]

20. Exametazime [jan]

21. Exametazime [usan]

22. Dsstox_cid_31403

23. Dsstox_rid_97289

24. D,1-hexamethylpropylene Amine Oxime-(sup 99m)tc

25. Dsstox_gsid_57614

26. Exametazime [who-dd]

27. Schembl137569

28. Exametazime (jan/usan/inn)

29. Chembl1615781

30. Dtxsid1057614

31. Chebi:31586

32. Ex-a4790

33. Tox21_113984

34. (+-)-(3rs,3'rs)-3,3'-((2,2-dimethyltrimethylene)diimino)di-2-butanone (e,e)-dioxime

35. Dl-hexamethylpropylene Amine Oxide

36. Ncgc00319018-01

37. Ac-29748

38. Cas-105613-48-7

39. D01109

40. 2-butanone, 3,3'-((2,2-dimethyl-1,3-propanediyl)diimino)bis-dioxime-(sup 99m)tc

41. (+/-)-(3rs,3'rs)-3,3'-((2,2-dimethyltrimethylene)diimino)di-2-butanone (e,e)-dioxime

42. (ne)-n-[(3r)-3-[[3-[[(2r,3e)-3-hydroxyiminobutan-2-yl]amino]-2,2-dimethylpropyl]amino]butan-2-ylidene]hydroxylamine

43. 2-butanone, 3,3'-((2,2-dimethyl-1,3-propanediyl)diimino)bis-, Dioxime, (r*,r*-(e,e))-(+-)-

44. 2-butanone, 3,3'-((2,2-dimethyl-1,3-propanediyl)diimino)bis-, Dioxime, (r*,r*-(e,e))-(+/-)-

2.4 Create Date

2006-10-23

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₂₈N₄O₂
Molecular Weight	272.39 g/mol
XLogP3	1.4
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	8
Exact Mass	272.22122615 g/mol
Monoisotopic Mass	272.22122615 g/mol
Topological Polar Surface Area	89.2 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	297
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	2
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1