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01673_FLUKA

01673_FLUKA

Synopsis, Chemistry

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Also known as: 8048-52-0, Acriflavin, Acriflavine neutral, Flavacridine, Triphaflavine, 65589-70-0

Molecular Formula

C₂₇H₂₅ClN₆

Molecular Weight

469.0 g/mol

InChI Key

PEJLNXHANOHNSU-UHFFFAOYSA-N

3,6-Diamino-10-methylacridinium chloride mixt. with 3,6-acridinediamine. Fluorescent dye used as a local antiseptic and also as a biological stain. It intercalates into nucleic acids thereby inhibiting bacterial and viral replication.

1 2D Structure

01673_FLUKA

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

acridine-3,6-diamine;10-methylacridin-10-ium-3,6-diamine;chloride

2.1.2 InChI

InChI=1S/C14H13N3.C13H11N3.ClH/c1-17-13-7-11(15)4-2-9(13)6-10-3-5-12(16)8-14(10)17;14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10;/h2-8H,1H3,(H3,15,16);1-7H,14-15H2;1H

2.1.3 InChI Key

PEJLNXHANOHNSU-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C[N+]1=C2C=C(C=CC2=CC3=C1C=C(C=C3)N)N.C1=CC(=CC2=NC3=C(C=CC(=C3)N)C=C21)N.[Cl-]

2.2 Synonyms

2.2.1 MeSH Synonyms

1. 2,8-diamino-10-methylacridinium Chloride Mixture With 2,8-diaminoacridine

2. Xanthacridinum

2.2.2 Depositor-Supplied Synonyms

1. 8048-52-0

2. Acriflavin

3. Acriflavine Neutral

4. Flavacridine

5. Triphaflavine

6. 65589-70-0

7. Acridine-3,6-diamine;10-methylacridin-10-ium-3,6-diamine;chloride

8. Dsstox_cid_25848

9. Dsstox_rid_81170

10. Dsstox_gsid_45848

11. Acriflavine [nf]

12. Flavacridinum

13. 3,6-diamino-10-methylacridinium Chloride-3,6-acridinediamine Mixt

14. Fungus Cure

15. Cas-69235-50-3

16. Mfcd00064307

17. Neutroflavin

18. Ccris 5428

19. Unii-1t3a50395t

20. Acriflavini Chloridium

21. Flavacridine Hydrochloirde

22. Acriflavine, Hydrochloride

23. Acriflavine Dihydrochloride

24. Schembl77745

25. Acriflavinium Chloride [inn]

26. Unii-1s73vw819c

27. Acriflavine Hydrochloride [nf]

28. Chembl2360628

29. Dtxsid30988185

30. 1s73vw819c

31. Amy22363

32. Rkl10102

33. Tox21_111337

34. 3,6-diamino-10-methylacridin-10-ium Acridine-3,6-diamine Chloride

35. Akos015902524

36. Tox21_111337_1

37. 1t3a50395t

38. Cs-6959

39. Nsc 757387

40. Ncgc00178831-03

41. Hy-100575

42. A0134

43. D88218

44. 3,6-diamino-10-methylacridiniumchloride-3,6-acridinediaminemixt

45. 3,6-diamino-10-methylacridinium Chloride Mixt. With 3,6-diaminoacridine

46. 3,6-diamino-10-methylacridin-10-ium Chloride--acridine-3,6-diamine (1/1/1)

47. Acriflavine (mixture Of 3,6-diamino-10-methylacridinium Chloride And 3,6-diaminoacridine)

48. 68518-47-8

2.3 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₂₇H₂₅ClN₆
Molecular Weight	469.0 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	0
Exact Mass	468.1829225 g/mol
Monoisotopic Mass	468.1829225 g/mol
Topological Polar Surface Area	121 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	486
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

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Intercalating Agents

Agents that are capable of inserting themselves between the successive bases in DNA, thus kinking, uncoiling or otherwise deforming it and therefore preventing its proper functioning. They are used in the study of DNA. (See all compounds classified as Intercalating Agents.)

Anti-Infective Agents, Local

Substances used on humans and other animals that destroy harmful microorganisms or inhibit their activity. They are distinguished from DISINFECTANTS, which are used on inanimate objects. (See all compounds classified as Anti-Infective Agents, Local.)

Fluorescent Dyes

Chemicals that emit light after excitation by light. The wave length of the emitted light is usually longer than that of the incident light. Fluorochromes are substances that cause fluorescence in other substances, i.e., dyes used to mark or label other compounds with fluorescent tags. (See all compounds classified as Fluorescent Dyes.)