Acebrophylline

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Also known as: Ambroxol acefyllinate, Ambromucil, Broncomnes, Surfolase, 96989-76-3, Ambroxol theophyllinacetate

Molecular Formula

C₂₂H₂₈Br₂N₆O₅

Molecular Weight

616.3 g/mol

InChI Key

IPUHJDQWESJTGD-UHFFFAOYSA-N

FDA UNII

0HM1E174TN

1 2D Structure

Acebrophylline

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[(2-amino-3,5-dibromophenyl)methylamino]cyclohexan-1-ol;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid

2.1.2 InChI

InChI=1S/C13H18Br2N2O.C9H10N4O4/c14-9-5-8(13(16)12(15)6-9)7-17-10-1-3-11(18)4-2-10;1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15/h5-6,10-11,17-18H,1-4,7,16H2;4H,3H2,1-2H3,(H,14,15)

2.1.3 InChI Key

IPUHJDQWESJTGD-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)O.C1CC(CCC1NCC2=C(C(=CC(=C2)Br)Br)N)O

2.2 Other Identifiers

2.2.1 UNII

0HM1E174TN

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Ambroxol-theophylline-7-acetate

2.3.2 Depositor-Supplied Synonyms

1. Ambroxol Acefyllinate

2. Ambromucil

3. Broncomnes

4. Surfolase

5. 96989-76-3

6. Ambroxol Theophyllinacetate

7. 179118-73-1

8. Ambroxol-theophylline-7-acetate

9. Ambroxol Theophyllinate

10. 0hm1e174tn

11. 4-[(2-amino-3,5-dibromophenyl)methylamino]cyclohexan-1-ol;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic Acid

12. Cyclohexanol, 4-(((2-amino-3,5-dibromophenyl)methyl)amino)-, Trans-, Mono(1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-7h-purine-7-acetate) (salt)

13. Unii-0hm1e174tn

14. Schembl1650322

15. Chembl4297663

16. Dtxsid60914235

17. Glxc-26022

18. Bcp28655

19. Ambroxol Acefyllinate [mart.]

20. Akos015899892

21. Ambroxol Acefyllinate [who-dd]

22. Db13141

23. Ambroxol Theophyllinate [who-dd]

24. Ambromucil Pound>>ambroxol-theophylline-7-acetate

25. Q19607226

26. (1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7h-purin-7-yl)acetic Acid--4-{[(2-amino-3,5-dibromophenyl)methyl]amino}cyclohexan-1-ol (1/1)

27. 7h-purine-7-acetic Acid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-, Compd. With Trans-4-(((2-amino-3,5-dibromophenyl)methyl)amino)cyclohexanol (1:1)

2.4 Create Date

2005-08-09

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₂₈Br₂N₆O₅
Molecular Weight	616.3 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	5
Exact Mass	616.04674 g/mol
Monoisotopic Mass	614.04879 g/mol
Topological Polar Surface Area	154 Å²
Heavy Atom Count	35
Formal Charge	0
Complexity	645
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	2