DSSTox_CID_3672

Also known as: 35035-05-3, Sesden; sa504, Sa504, Sa-504, Chebi:32226, Sa 504

Molecular Formula

C₁₇H₂₂BrNOS₂

Molecular Weight

400.4 g/mol

InChI Key

QTSXMEPZSHLZFF-UHFFFAOYSA-M

FDA UNII

8R9E4766V4

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-(dithiophen-2-ylmethylidene)-5-methoxy-1,1-dimethylpiperidin-1-ium;bromide

2.1.2 InChI

InChI=1S/C17H22NOS2.BrH/c1-18(2)11-13(10-14(12-18)19-3)17(15-6-4-8-20-15)16-7-5-9-21-16;/h4-9,14H,10-12H2,1-3H3;1H/q+1;/p-1

2.1.3 InChI Key

QTSXMEPZSHLZFF-UHFFFAOYSA-M

2.1.4 Canonical SMILES

C[N+]1(CC(CC(=C(C2=CC=CS2)C3=CC=CS3)C1)OC)C.[Br-]

2.2 Other Identifiers

2.2.1 UNII

8R9E4766V4

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 5-methoxy-3-(1-methylpiperidylidene)di-(2-thienyl)methane Methobromide

2. Sa-504

2.3.2 Depositor-Supplied Synonyms

1. 35035-05-3

2. Sesden; Sa504

3. Sa504

4. Sa-504

5. Chebi:32226

6. Sa 504

7. 8r9e4766v4

8. 3-(di-2-thienylmethylene)-5-methoxy-1,1-dimethyl-piperidinium Bromide

9. Dsstox_cid_3672

10. 3-(dithiophen-2-ylmethylidene)-5-methoxy-1,1-dimethylpiperidin-1-ium;bromide

11. Dsstox_rid_77138

12. Dsstox_gsid_23672

13. Timepidium Bromide [inn:jan]

14. Timepidii Bromidum

15. Bromuro De Timepidio

16. Cas-35035-05-3

17. Bromure De Timepidium

18. Timepidii Bromidum [inn-latin]

19. Sa 50 Y

20. Ncgc00181009-01

21. Bromure De Timepidium [inn-french]

22. Bromuro De Timepidio [inn-spanish]

23. Unii-8r9e4766v4

24. N-methyl-5-methoxy-3-piperidylidenedithienylmethane Methobromide

25. 1,1-dimethyl-5-methoxy-3-(dithien-2-ylmethylene)-piperidinium Bromide

26. Piperidinium, 3-(di-2-thienylmethylene)-5-methoxy-1,1-dimethyl-, Bromide

27. Timepidium Bromide Anhydrous

28. Schembl249151

29. Timepidium Bromide [mi]

30. Chembl2107574

31. Dtxsid4023672

32. Timepidium Bromide [inn]

33. Timepidium Bromide [mart.]

34. Timepidium Bromide [who-dd]

35. Tox21_112659

36. Hy-u00184

37. 3-(dithiophen-2-ylmethylidene)-5-methoxy-1,1-dimethylpiperidin-1-ium Bromide

38. Akos025401441

39. Tox21_112659_1

40. Ac-1667

41. Cs-7261

42. Ncgc00181009-02

43. Ft-0729919

44. A822507

45. Q7806492

46. 3-(di-2-thienylmethylidene)-1,1-dimethyl-5-(methyloxy)piperidinium Bromide

47. 3-(dithiophen-2-ylmethylene)-5-methoxy-1,1-dimethylpiperidinium Bromide

48. 3-(dithiophen-2-ylmethylidene)-5-methoxy-1,1-dimethyl-piperidin-1-ium Bromide

2.4 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₂₂BrNOS₂
Molecular Weight	400.4 g/mol
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	399.03262 g/mol
Monoisotopic Mass	399.03262 g/mol
Topological Polar Surface Area	65.7 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	390
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

4 Pharmacology and Biochemistry

4.1 ATC Code

A - Alimentary tract and metabolism

A03 - Drugs for functional gastrointestinal disorders

A03A - Drugs for functional gastrointestinal disorders

A03AB - Synthetic anticholinergics, quaternary ammonium compounds

A03AB19 - Timepidium bromide

Technical details about DSSTox_CID_3672, learn more about the structure, uses, toxicity, action, side effects and more

Synopsis

Chemistry

APIs // Active Pharmaceutical Ingredients

1 Suppliers

1 JDMF

INTERMEDIATES

1 Suppliers

DSSTox_CID_3672