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    Dodeclonium Bromide

    ACTIVE PHARMA INGREDIENTS

    PharmaCompass
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    2D Structure
    Also known as: 15687-13-5, Dodeclonii bromidum, Gr 412, Bromuro de dodeclonio, Bromure de dodeclonium, Gr-412
    Molecular Formula
    C22H39BrClNO
    Molecular Weight
    448.9  g/mol
    InChI Key
    CKGHXNXUAQJNMJ-UHFFFAOYSA-M
    FDA UNII
    XD8BU85ZLK
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-(4-chlorophenoxy)ethyl-dodecyl-dimethylazanium;bromide
    2.1.2 InChI
    InChI=1S/C22H39ClNO.BrH/c1-4-5-6-7-8-9-10-11-12-13-18-24(2,3)19-20-25-22-16-14-21(23)15-17-22;/h14-17H,4-13,18-20H2,1-3H3;1H/q+1;/p-1
    2.1.3 InChI Key
    CKGHXNXUAQJNMJ-UHFFFAOYSA-M
    2.1.4 Canonical SMILES
    CCCCCCCCCCCC[N+](C)(C)CCOC1=CC=C(C=C1)Cl.[Br-]
    2.2 Other Identifiers
    2.2.1 UNII
    XD8BU85ZLK
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 15687-13-5

    2. Dodeclonii Bromidum

    3. Gr 412

    4. Bromuro De Dodeclonio

    5. Bromure De Dodeclonium

    6. Gr-412

    7. Xd8bu85zlk

    8. Dodeclonium Bromide [inn]

    9. N-[2-(4-chlorophenoxy)ethyl]-n,n-dimethyldodecan-1-aminium Bromide

    10. 2-(4-chlorophenoxy)ethyl-dodecyl-dimethylazanium;bromide

    11. (2-(p-chlorophenoxy)ethyl)dodecyldimethylammonium Bromide

    12. Dodecloniumbromid

    13. Unii-xd8bu85zlk

    14. Chembl2106199

    15. Schembl16049443

    16. Dodeclonii Bromidum [inn-latin]

    17. Dtxsid10935551

    18. Chebi:135977

    19. Dodeclonium Bromide [mart.]

    20. Einecs 239-779-9

    21. Bromure De Dodeclonium [inn-french]

    22. Bromuro De Dodeclonio [inn-spanish]

    23. Dodeclonium Bromide [who-dd]

    24. Q27293790

    25. [2-(4-chlorophenoxy)ethyl](dodecyl)dimethylazanium Bromide

    26. 1-dodecanaminium, N-(2-(4-chlorophenoxy)ethyl)-n,n-dimethyl-, Bromide (1:1)

    2.4 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 448.9 g/mol
    Molecular Formula C22H39BrClNO
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count15
    Exact Mass447.19036 g/mol
    Monoisotopic Mass447.19036 g/mol
    Topological Polar Surface Area9.2 Ų
    Heavy Atom Count26
    Formal Charge0
    Complexity300
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2