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    Chemistry

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    Also known as: 1236208-20-0, Leucomethylene blue mesylate, Leucomethylene blue (mesylate), Hydromethylthionine mesylate, N3,n3,n7,n7-tetramethyl-10h-phenothiazine-3,7-diamine dimethanesulfonate, Leucomethylene blue bismesylate
    Molecular Formula
    C18H27N3O6S3
    Molecular Weight
    477.6  g/mol
    InChI Key
    SPCMQFLNOVTUBM-UHFFFAOYSA-N
    FDA UNII
    3248SEF29D
    Hydromethylthionine Mesylate
    1 2D Structure

    Hydromethylthionine Mesylate

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    methanesulfonic acid;3-N,3-N,7-N,7-N-tetramethyl-10H-phenothiazine-3,7-diamine
    2.1.2 InChI
    InChI=1S/C16H19N3S.2CH4O3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13;2*1-5(2,3)4/h5-10,17H,1-4H3;2*1H3,(H,2,3,4)
    2.1.3 InChI Key
    SPCMQFLNOVTUBM-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CN(C)C1=CC2=C(C=C1)NC3=C(S2)C=C(C=C3)N(C)C.CS(=O)(=O)O.CS(=O)(=O)O
    2.2 Other Identifiers
    2.2.1 UNII
    3248SEF29D
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Hydromethylthionine

    2. Hydromethylthionine Mesylate

    3. Leuco-methylthioninium

    4. Leucomethylene Blue

    5. Leukomethylene Blue

    6. Lmtx Compound

    7. Panatone

    8. Trx0237

    2.3.2 Depositor-Supplied Synonyms

    1. 1236208-20-0

    2. Leucomethylene Blue Mesylate

    3. Leucomethylene Blue (mesylate)

    4. Hydromethylthionine Mesylate

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

    6. Leucomethylene Blue Bismesylate

    7. Lmtm

    8. Trx-0237 Dimesylate

    9. 3248sef29d

    10. Hydromethylthionine Mesylate [usan]

    11. Methanesulfonic Acid;3-n,3-n,7-n,7-n-tetramethyl-10h-phenothiazine-3,7-diamine

    12. Trx0237

    13. Leuco-methylthioninium Dimesylate

    14. Trx-0237

    15. Lmtx

    16. 10h-phenothiazine-3,7-diamine, N3,n3,n7,n7-tetramethyl-, Methanesulfonate (1:2)

    17. Trx-0237 Mesylate

    18. Trx0237 Dimesylate

    19. Trx0237 (lmtx)

    20. Unii-3248sef29d

    21. Chembl4297221

    22. Bcp16840

    23. Ex-a1927

    24. Mfcd29764308

    25. Akos026750731

    26. Cs-5553

    27. Leucomethylene Blue Mesylate; Trx0237

    28. Hy-19948

    29. Ms-28864

    30. Leucomethylene Blue; Bis(methanesulfonic Acid)

    31. A922039

    32. Trx0237 Mesylate;methylene Blue Leuco Base Mesylate

    33. Leuco-methylthioninium Bis(hydromethanesulfonate)

    34. 3,7-bis(dimethylamino)phenothiazin-5-ium Methanesulfonate

    35. N3,n3,n7,n7-tetramethyl-10h-phenothiazine-3,7-diaminedimethanesulfonate

    36. N,n,n',n'-tetramethyl-10h-phenothiazine-3,7-diaminium Bis(methanesulfonate)

    2.3.3 Other Synonyms

    1. Hydromethylthionine Mesylate

    2.4 Create Date
    2012-09-10
    3 Chemical and Physical Properties
    Molecular Weight 477.6 g/mol
    Molecular Formula C18H27N3O6S3
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count10
    Rotatable Bond Count2
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area169
    Heavy Atom Count30
    Formal Charge0
    Complexity396
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count3

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