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    63149-24-6

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 63149-24-6, 4-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)butane-1-sulfonate, 1,1,2-trimethyl-3-(4-sulphonatobutyl)-1h-benz[e]indolium inner salt, 1,1,2-trimethyl-3-(4-sulfobutyl)-1h-benz[e]indolium hydroxide, inner salt, 1,1,2-trimethyl-3-(4-sulfobutyl)benz[e]indolium, inner salt, W9kro9xd0n
    Molecular Formula
    C19H23NO3S
    Molecular Weight
    345.5  g/mol
    InChI Key
    GJCURKVOCXJAIV-UHFFFAOYSA-N
    FDA UNII
    W9KRO9XD0N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)butane-1-sulfonate
    2.1.2 InChI
    InChI=1S/C19H23NO3S/c1-14-19(2,3)18-16-9-5-4-8-15(16)10-11-17(18)20(14)12-6-7-13-24(21,22)23/h4-5,8-11H,6-7,12-13H2,1-3H3
    2.1.3 InChI Key
    GJCURKVOCXJAIV-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=[N+](C2=C(C1(C)C)C3=CC=CC=C3C=C2)CCCCS(=O)(=O)[O-]
    2.2 Other Identifiers
    2.2.1 UNII
    W9KRO9XD0N
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 63149-24-6

    2. 4-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)butane-1-sulfonate

    3. 1,1,2-trimethyl-3-(4-sulphonatobutyl)-1h-benz[e]indolium Inner Salt

    4. 1,1,2-trimethyl-3-(4-sulfobutyl)-1h-benz[e]indolium Hydroxide, Inner Salt

    5. 1,1,2-trimethyl-3-(4-sulfobutyl)benz[e]indolium, Inner Salt

    6. W9kro9xd0n

    7. 1h-benz[e]indolium, 1,1,2-trimethyl-3-(4-sulfobutyl)-, Inner Salt

    8. 1,1,2-trimethyl-3-(4-sulfobutyl)-1h-benz[e]indoliumhydroxide,innersalt

    9. 1,1,2-trimethyl-3-(4-sulfobutyl)benz[e]indolium Inner Salt

    10. 1,1,2-trimethyl-3-(4-sulfonatobutyl)-1h-benzo[e]indol-3-ium

    11. 1h-benz(e)indolium, 1,1,2-trimethyl-3-(4-sulfobutyl)-, Inner Salt

    12. 4-(1,1,2-trimethyl-1h-benzo[e]indol-3-ium-3-yl)butane-1-sulfonate

    13. 1,1,2-trimethyl-3-(4-sulphonatobutyl)-1h-benz[e]indolium

    14. 1,1,2-trimethyl-3-(4-sulfobutyl)benz[e]benzindolium, Inner Salt

    15. 4-(1,1,2-trimethyl-1h-benzo(e)indolium-3-yl)butane-1-sulfonate

    16. 4-(1,1,2-trimethyl-1h-benzo[e]indolium-3-yl)butane-1-sulfonate

    17. 1,1,2-trimethyl-3-(4-sulfobutyl)benz[e]indolium Inner Salt (~90%)

    18. 1,1,2-trimethyl-3-(4-sulfobutyl)-1h-benz[e]indolium Inner Salt; 1,1,2-trimethyl-3-(4-sulfobutyl)-1h-benz[e]indolium Hydroxide Inner Salt; 4-(1,1,2-trimethyl-1h-benzo[e]indolium-3-yl)butane-1-sulfonate

    19. Einecs 263-961-7

    20. Unii-w9kro9xd0n

    21. Yszc1869

    22. Dtxsid2069739

    23. Schembl15240112

    24. 1-(4-sulfobutyl)-2,3,3-trimethyl-4,5-benzindolium, Inner Salt

    25. Bcp31234

    26. Mfcd02690163

    27. Akos000270790

    28. At25375

    29. Bs-51188

    30. Db-080759

    31. Ns00056191

    32. Vu0549301-1

    33. En300-18210798

    34. F9995-0130

    35. 1,1,2-trimethyl-3-(4-sulfobutyl)benz[e]indolium, Inner Salt, Dye Content 90 %

    2.4 Create Date
    2005-07-15
    3 Chemical and Physical Properties
    Molecular Weight 345.5 g/mol
    Molecular Formula C19H23NO3S
    XLogP32.9
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count4
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area68.6
    Heavy Atom Count24
    Formal Charge0
    Complexity589
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1