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ACTIVE PHARMA INGREDIENTS

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2 API Suppliers
2 USDMF

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Chemistry

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Also known as: Caramiphen ethanedisulfonate, 125-86-0, Caramiphen hydrogen edisilate, Caramiphen (edisylate), 09tqu5pg95, 2-(diethylamino)ethyl 1-phenylcyclopentane-1-carboxylate;ethane-1,2-disulfonic acid

Molecular Formula

C₃₈H₆₀N₂O₁₀S₂

Molecular Weight

769.0 g/mol

InChI Key

BANIDACEBXZGNK-UHFFFAOYSA-N

FDA UNII

09TQU5PG95

1 2D Structure

Caramiphen Ethanedisulfonate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(diethylamino)ethyl 1-phenylcyclopentane-1-carboxylate;ethane-1,2-disulfonic acid

2.1.2 InChI

InChI=1S/2C18H27NO2.C2H6O6S2/c2*1-3-19(4-2)14-15-21-17(20)18(12-8-9-13-18)16-10-6-5-7-11-16;3-9(4,5)1-2-10(6,7)8/h2*5-7,10-11H,3-4,8-9,12-15H2,1-2H3;1-2H2,(H,3,4,5)(H,6,7,8)

2.1.3 InChI Key

BANIDACEBXZGNK-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCN(CC)CCOC(=O)C1(CCCC1)C2=CC=CC=C2.CCN(CC)CCOC(=O)C1(CCCC1)C2=CC=CC=C2.C(CS(=O)(=O)O)S(=O)(=O)O

2.2 Other Identifiers

2.2.1 UNII

09TQU5PG95

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Caramiphen Ethanedisulfonate

2. 125-86-0

3. Caramiphen Hydrogen Edisilate

4. Caramiphen (edisylate)

5. 09tqu5pg95

6. 2-(diethylamino)ethyl 1-phenylcyclopentane-1-carboxylate;ethane-1,2-disulfonic Acid

7. Dsstox_cid_27811

8. Dsstox_rid_82578

9. Dsstox_gsid_47835

10. Alcopon

11. Taoryl

12. Toryn

13. Caramiphen Edisilat

14. Cas-125-86-0

15. Parpanit Ethane Disulfonate

16. Caramiphen Ethane Disulfonate

17. Unii-09tqu5pg95

18. Skf No. 769-j(sub 2)

19. Skf 769-j2

20. Caramiphen Edisilate

21. Einecs 204-759-0

22. Schembl1375563

23. Chembl2355683

24. Dtxsid9047835

25. Caramiphen Edisylate [vandf]

26. Tox21_112430

27. Caramiphen Edisilate [mart.]

28. Diethylaminoethyl 1-phenylcyclopentane-1-carboxylate Ethanedisulfonate

29. Caramiphen Edisilate [who-dd]

30. Bis(1-(2-diethylaminoethoxycarbonyl)-1-phenylcyclopentane)ethanedisulfonate

31. Bis(1-(carbo-beta-diethylaminoethoxy)-1-phenylcyclopentane)ethanedisulfonate

32. Tox21_112430_1

33. 1-phenylcyclopentanecarboxylic Acid 2-diethylaminoethyl Ester, 1,2-ethanedisulfonate

34. Caramiphen Edisylate [green Book]

35. Caramiphen Ethanedisulfonate [mi]

36. Ncgc00167426-03

37. Cyclopentanecarboxylic Acid, 1-phenyl-, 2-(diethylamino)ethyl Ester, 1,2-ethanedisulfonate (2:1)

38. Q27236504

39. Cyclopentanecarboxylic Acid, 1-phenyl-, 2-(diethylamino)ethyl Ester, 1,2-ethanedisulphonate (2:1)

40. Cyclopentanecarboxylic Acid, 1-phenyl-, 2-(diethylamino)ethyl Ester, Compd. With 1,2-ethanedisulfonic Acid (2:1)

2.4 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₃₈H₆₀N₂O₁₀S₂
Molecular Weight	769.0 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	19
Exact Mass	768.36893846 g/mol
Monoisotopic Mass	768.36893846 g/mol
Topological Polar Surface Area	185 Å²
Heavy Atom Count	52
Formal Charge	0
Complexity	552
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