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Chemistry

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Also known as: 614-87-9, Dibrompropamidine diisetionate, 4,4'-(propane-1,3-diylbis(oxy))bis(3-bromobenzimidamide) bis(2-hydroxyethanesulfonate), Dibromopropamidine diisethionate, Dibromopropamidine isethionate, Dibrompropamidine isethionate

Molecular Formula

C₂₁H₃₀Br₂N₄O₁₀S₂

Molecular Weight

722.4 g/mol

InChI Key

VFDASNWZZRLEAU-UHFFFAOYSA-N

FDA UNII

12Y597MO62

1 2D Structure

Dibrompropamidine Isetionate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-bromo-4-[3-(2-bromo-4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;2-hydroxyethanesulfonic acid

2.1.2 InChI

InChI=1S/C17H18Br2N4O2.2C2H6O4S/c18-12-8-10(16(20)21)2-4-14(12)24-6-1-7-25-15-5-3-11(17(22)23)9-13(15)19;2*3-1-2-7(4,5)6/h2-5,8-9H,1,6-7H2,(H3,20,21)(H3,22,23);2*3H,1-2H2,(H,4,5,6)

2.1.3 InChI Key

VFDASNWZZRLEAU-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=C(C=C1C(=N)N)Br)OCCCOC2=C(C=C(C=C2)C(=N)N)Br.C(CS(=O)(=O)O)O.C(CS(=O)(=O)O)O

2.2 Other Identifiers

2.2.1 UNII

12Y597MO62

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 1,3-di(4-amidino-2-bromophenoxy)propane Di-2-hydroxyethanesulfonate

2. Brolene

3. Brulidine

4. Dibromopropamidine

5. Dibromopropamidine Isethionate

6. Dibrompropamidine

7. Dibrompropamidine Hydrochloride

8. Dibrompropamidine Isethionate

9. Dibropropamidine Isethionate

2.3.2 Depositor-Supplied Synonyms

1. 614-87-9

2. Dibrompropamidine Diisetionate

3. 4,4'-(propane-1,3-diylbis(oxy))bis(3-bromobenzimidamide) Bis(2-hydroxyethanesulfonate)

4. Dibromopropamidine Diisethionate

5. Dibromopropamidine Isethionate

6. Dibrompropamidine Isethionate

7. 12y597mo62

8. 3-bromo-4-[3-(2-bromo-4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;2-hydroxyethanesulfonic Acid

9. Nsc-33424

10. Nsc-528031

11. Unii-12y597mo62

12. Brolene (tn)

13. Einecs 210-399-5

14. Nsc 33424

15. Nsc 528031

16. Schembl2471251

17. Ex-a4352

18. Mfcd04112915

19. Akos024464485

20. Dibrompropamidine Di-isethionate

21. Dibrompropamidine For System Suitability

22. Dibromopropamidine Isethionate [mi]

23. Dibrompropamidine Isetionate [mart.]

24. Dibrompropamidine Isetionate [who-dd]

25. Dibromopropamidine Diisethionate [inci]

26. D07813

27. Dibrompropamidine Diisetionate [ep Monograph]

28. Q27251446

29. 4,4'-(propane-1,3-diylbis(oxy))bis(3-bromobenzimidamide) Bis(2-hydroxyethane-1-sulfonate)

30. 4,4'-(propane-1,3-diylbis(oxy))bis(3-bromobenzimidamide)bis(2-hydroxyethanesulfonate)

31. 4,4-(propane-1,3-diylbis(oxy))bis(3-bromobenzimidamide) Bis(2-hydroxyethanesulfonate)

32. 4,4'-(1,3-propanediylbis(oxy))bis(3-bromo-benzenecarboximidamide, Bis(2-hydroxyethanesulfonate)

33. 4,4'-(1,3-propanediylbis(oxy))bis(3-bromo-benzenecarboximidamide, Bis(2-hydroxyethanesulphonate)

34. Ethanesulfonic Acid, 2-hydroxy-, Compd. With 4,4'-(1,3-propanediylbis(oxy))bis(3-bromobenzenecarboximidamide) (2:1)

35. Ethanesulfonic Acid, 2-hydroxy-, Compd. With 4,4'-(trimethylenedioxy)bis(3-bromobenzamidine) (2:1)

2.4 Create Date

2007-09-27

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₃₀Br₂N₄O₁₀S₂
Molecular Weight	722.4 g/mol
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	12
Exact Mass	721.97496 g/mol
Monoisotopic Mass	719.97701 g/mol
Topological Polar Surface Area	284 Å²
Heavy Atom Count	39
Formal Charge	0
Complexity	543
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

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.)

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