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    Hydromethylthionine

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 613-11-6, Leukomethylene blue, Panatone, Hydromethylthionine, Reduced methylene blue, 3-n,3-n,7-n,7-n-tetramethyl-10h-phenothiazine-3,7-diamine
    Molecular Formula
    C16H19N3S
    Molecular Weight
    285.4  g/mol
    InChI Key
    QTWZICCBKBYHDM-UHFFFAOYSA-N
    FDA UNII
    IHU4GYZ2R3
    leucomethylene blue is a natural product found in Apis cerana with data available.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-N,3-N,7-N,7-N-tetramethyl-10H-phenothiazine-3,7-diamine
    2.1.2 InChI
    InChI=1S/C16H19N3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13/h5-10,17H,1-4H3
    2.1.3 InChI Key
    QTWZICCBKBYHDM-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CN(C)C1=CC2=C(C=C1)NC3=C(S2)C=C(C=C3)N(C)C
    2.2 Other Identifiers
    2.2.1 UNII
    IHU4GYZ2R3
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Hydromethylthionine

    2. Leuco-methylthioninium

    3. Leukomethylene Blue

    4. Lmtx Compound

    5. Panatone

    6. Trx0237

    2.3.2 Depositor-Supplied Synonyms

    1. 613-11-6

    2. Leukomethylene Blue

    3. Panatone

    4. Hydromethylthionine

    5. Reduced Methylene Blue

    6. 3-n,3-n,7-n,7-n-tetramethyl-10h-phenothiazine-3,7-diamine

    7. Methylene Blue, Leuco

    8. N3,n3,n7,n7-tetramethyl-10h-phenothiazine-3,7-diamine

    9. Methylene Blue Leuco Form

    10. Ihu4gyz2r3

    11. Hydromethylthionine [usan]

    12. 10h-phenothiazine-3,7-diamine, N,n,n',n'-tetramethyl-

    13. 3-n,3-n,7-n,7-n-tetramethyl-10h-phenothiazine-3,7-diamine2hbr

    14. Trx-0237

    15. Unii-ihu4gyz2r3

    16. Leuco-form

    17. Leucomethylene-blue

    18. Leuco Methylene Blue

    19. Leuco Methylthioninium

    20. 2w9i

    21. Schembl109756

    22. Chembl549963

    23. Dtxsid2047985

    24. Trx 0237

    25. Hydromethylthionine [inn]

    26. Chebi:134180

    27. Zinc5140628

    28. Zb1100

    29. Akos015962343

    30. C05721

    31. Q27280736

    32. N,n,n',n'-tetramethyl-10h-phenothiazine-3,7-diamine

    33. 10h-phenothiazine-3,7-diamine, N3,n3,n7,n7-tetramethyl-

    34. N(3),n(3),n(7),n(7)-tetramethyl-10h-phenothiazine-3,7-diamine

    2.4 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 285.4 g/mol
    Molecular Formula C16H19N3S
    XLogP33.9
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count2
    Exact Mass285.12996879 g/mol
    Monoisotopic Mass285.12996879 g/mol
    Topological Polar Surface Area43.8 Ų
    Heavy Atom Count20
    Formal Charge0
    Complexity304
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1