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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

Hydromethylthionine

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 Formula	C₁₆H₁₉N₃S
Molecular Weight	285.4 g/mol
XLogP3	3.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	285.12996879 g/mol
Monoisotopic Mass	285.12996879 g/mol
Topological Polar Surface Area	43.8 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	304
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	1

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