Hydromethylthionine Mesylate

Synopsis, 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

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 Formula	C₁₈H₂₇N₃O₆S₃
Molecular Weight	477.6 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	2
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	169
Heavy Atom Count	30
Formal Charge	0
Complexity	396
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3