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    CAS 27710-82-3

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 27710-82-3, (3-(dimethylamino)propyl)triphenylphosphonium bromide hydrobromide, (3-dimethylaminopropyl)triphenylphosphonium bromide hydrobromide, Mfcd00077740, Ec 608-135-2, Schembl246032
    Molecular Formula
    C23H28Br2NP
    Molecular Weight
    509.3  g/mol
    InChI Key
    NEQVFHFOWYYPBS-UHFFFAOYSA-M
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-(dimethylamino)propyl-triphenylphosphanium;bromide;hydrobromide
    2.1.2 InChI
    InChI=1S/C23H27NP.2BrH/c1-24(2)19-12-20-25(21-13-6-3-7-14-21,22-15-8-4-9-16-22)23-17-10-5-11-18-23;;/h3-11,13-18H,12,19-20H2,1-2H3;2*1H/q+1;;/p-1
    2.1.3 InChI Key
    NEQVFHFOWYYPBS-UHFFFAOYSA-M
    2.1.4 Canonical SMILES
    CN(C)CCC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3.Br.[Br-]
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 27710-82-3

    2. (3-(dimethylamino)propyl)triphenylphosphonium Bromide Hydrobromide

    3. (3-dimethylaminopropyl)triphenylphosphonium Bromide Hydrobromide

    4. Mfcd00077740

    5. Ec 608-135-2

    6. Schembl246032

    7. Dtxsid20635333

    8. Akos015889870

    9. Ab02982

    10. Ac-4737

    11. Am84872

    12. [3-(dimethylamino)propyl](triphenyl)phosphanium Bromide--hydrogen Bromide (1/1/1)

    13. Phosphonium, [3-(dimethylamino)propyl]triphenyl-, Bromide, Hydrobromide (1:1:1)

    14. (2-carboxyphenyl)iminodiaceticacid

    15. Sy043358

    16. Db-016410

    17. Cs-0151289

    18. Ft-0638717

    19. Dimethylaminopropyltriphenylphosphonium Bromide Hbr

    20. (3-dimethylaminopropyl)-triphenylphosphoniumbromide Hbr

    21. (3-(dimethylamino)propyl)triphenylphosphoniumbromidehydrobromide

    22. 3-(dimethylamino)propyltriphenylphosphonium Bromide Hydrobromide

    23. (3-(dimethylamino)propyl)triphenyl-phosphonium Bromide Hydrobromide

    24. (3-dimethylaminopropyl)-triphenylphosphonium Bromide Hydrobromide

    25. (3-(dimethylamino)propyl)triphenylphosphonium Bromide Hydrobromide Salt

    2.3 Create Date
    2008-01-22
    3 Chemical and Physical Properties
    Molecular Weight 509.3 g/mol
    Molecular Formula C23H28Br2NP
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count7
    Exact Mass509.03056 g/mol
    Monoisotopic Mass507.03261 g/mol
    Topological Polar Surface Area3.2 Ų
    Heavy Atom Count27
    Formal Charge0
    Complexity317
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count3