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CAS 249561-98-6 manufacturers and suppliers on PharmaCompass

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CAS 249561-98-6
Also known as: 249561-98-6, 291756-76-8, N-(2-chloro-3-(dimethylamino)allylidene)-n-methylmethanaminium hexafluorophosphate(v), 2-chloro-1,3-bis(dimentylamino)trimethinium hexafluorophosphate, Etoricoxib related compound c, Vinamidinium hexaflurophophate
Molecular Formula
C7H14ClF6N2P
Molecular Weight
306.62  g/mol
InChI Key
PIUHAULDXSPPQV-UHFFFAOYSA-N
FDA UNII
X3ESZ1676P

1 2D Structure

CAS 249561-98-6

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
[(Z)-2-chloro-3-(dimethylamino)prop-2-enylidene]-dimethylazanium;hexafluorophosphate
2.1.2 InChI
InChI=1S/C7H14ClN2.F6P/c1-9(2)5-7(8)6-10(3)4;1-7(2,3,4,5)6/h5-6H,1-4H3;/q+1;-1
2.1.3 InChI Key
PIUHAULDXSPPQV-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CN(C)C=C(C=[N+](C)C)Cl.F[P-](F)(F)(F)(F)F
2.1.5 Isomeric SMILES
CN(C)/C=C(/C=[N+](C)C)\Cl.F[P-](F)(F)(F)(F)F
2.2 Other Identifiers
2.2.1 UNII
X3ESZ1676P
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 249561-98-6

2. 291756-76-8

3. N-(2-chloro-3-(dimethylamino)allylidene)-n-methylmethanaminium Hexafluorophosphate(v)

4. 2-chloro-1,3-bis(dimentylamino)trimethinium Hexafluorophosphate

5. Etoricoxib Related Compound C

6. Vinamidinium Hexaflurophophate

7. X3esz1676p

8. (z)-n-[2-chloro-3-(dimethylamino)allylidene]-n-methylmethanaminium Hexafluorophosphate

9. [(z)-2-chloro-3-(dimethylamino)prop-2-enylidene]-dimethylazanium;hexafluorophosphate

10. 2-propen-1-aminium, 2-chloro-3-(dimethylamino)-n,n-dimethyl-, (2z)-, Hexafluorophosphate(1-) (1:1)

11. N-[2-chloro-3-(dimethylamino)-2-propen-1-ylidene]-n-methylmethanaminium Hexafluorophosphate

12. N-[2-chloro-3-(dimethylamino)allylidene]-n-methylmethanaminium Hexafluorophosphate(v)

13. (z)-2-chloro-1,3-bis(dimethylamino)trimethinium Hexafluorophosphate

14. (z)-n-(2-chloro-3-(dimethylamino)allylidene)-n-methylmethanaminium Hexafluorophosphate(v)

15. 2-chloro-3-(dimethylamino)-n,n-dimethyl-2-propen-1-aminium Hexafluorophosphate(1-)

16. N-(2-chloro-3-(dimethylamino)-2-propenylidene)-n-methylmethanaminuium Hexafluorophosphate

17. N-(2-chloro-3-(dimethylamino)allylidene)-n-methylmethanaminiumhexafluorophosphate(v)

18. Methanaminium, N-((2z)-2-chloro-3-(dimethylamino)-2-propenylidene)-n-methyl-, Hexafluorophosphate(1-)

19. Methanaminium, N-(2-chloro-3-(dimethylamino)-2-propenylidene)-n-methyl-, Hexafluorophosphate(1-)

20. Mfcd08458255

21. Ec 619-785-1

22. Unii-x3esz1676p

23. Ac8643

24. Akos015852446

25. Am86804

26. Cs-w005317

27. (2z)-2-chloro-3-(dimethylamino)-n,n-dimethylprop-2-en-1-iminium Hexafluorophosphate

28. Etoricoxib Related Compound C [usp-rs]

29. As-18920

30. F15706

31. A876515

32. A904645

33. J-508592

34. Q27293510

35. 2-chloro-1,3-bis(dimethylamino)trimethinium Hexaflurophosphate

36. 2-chloro-1,3-bis(dimethylamino)trimethinium Hexafluorophosphate, Aldrichcpr

37. ((z)-2-chloro-3-dimethylamino-allylidene)-dimethyl-ammonium Hexafluoro Phosphate

38. 2-chloro-3-(dimethylamino)-n,n-dimethylprop-2-en-1-iminium Hexafluorophosphate

2.4 Create Date
2006-10-25
3 Chemical and Physical Properties
Molecular Weight 306.62 g/mol
Molecular Formula C7H14ClF6N2P
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count2
Exact Mass306.0487321 g/mol
Monoisotopic Mass306.0487321 g/mol
Topological Polar Surface Area6.2 Ų
Heavy Atom Count17
Formal Charge0
Complexity201
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2
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