CAS 249561-98-6

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15 End Use APIs
42 Related Intermediates

Chemistry

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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 Formula	C₇H₁₄ClF₆N₂P
Molecular Weight	306.62 g/mol
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	2
Exact Mass	306.0487321 g/mol
Monoisotopic Mass	306.0487321 g/mol
Topological Polar Surface Area	6.2 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	201
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2