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    CAS 249561-98-6

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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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