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Chemistry

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Also known as: 71731-58-3, Thiaton, Tiquizii bromidum, Bromuro de tiquizio, Hsr-902, Bromure de tiquizium

Molecular Formula

C₁₉H₂₄BrNS₂

Molecular Weight

410.4 g/mol

InChI Key

VKBNGRDAHSELMQ-KYSFMIDTSA-M

FDA UNII

659K6049SF

1 2D Structure

Tiquizium Bromide

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(5R,9aR)-7-(dithiophen-2-ylmethylidene)-5-methyl-1,2,3,4,6,8,9,9a-octahydroquinolizin-5-ium;bromide

2.1.2 InChI

InChI=1S/C19H24NS2.BrH/c1-20-11-3-2-6-16(20)10-9-15(14-20)19(17-7-4-12-21-17)18-8-5-13-22-18;/h4-5,7-8,12-13,16H,2-3,6,9-11,14H2,1H3;1H/q+1;/p-1/t16-,20-;/m1./s1

2.1.3 InChI Key

VKBNGRDAHSELMQ-KYSFMIDTSA-M

2.1.4 Canonical SMILES

C[N+]12CCCCC1CCC(=C(C3=CC=CS3)C4=CC=CS4)C2.[Br-]

2.1.5 Isomeric SMILES

C[N@+]12CCCC[C@@H]1CCC(=C(C3=CC=CS3)C4=CC=CS4)C2.[Br-]

2.2 Other Identifiers

2.2.1 UNII

659K6049SF

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 3-(di-2-thienylmethylene)-5-methyl-trans-quinolizidinium Bromide

2. Hsr 902

3. Hsr-902

4. Thiaton

2.3.2 Depositor-Supplied Synonyms

1. 71731-58-3

2. Thiaton

3. Tiquizii Bromidum

4. Bromuro De Tiquizio

5. Hsr-902

6. Bromure De Tiquizium

7. 3-(di-2-thienylmethylene)-5-methyl-trans-quinolizidinium Bromide

8. 659k6049sf

9. 3-(di(2-thienyl)methylene)-5-methyldecahydroquinolizinium Bromide

10. Trans-3-(di-2-thienylmethylene)octahydro-5-methyl-2h-quinolizinium Bromide

11. (5r,9ar)-7-(dithiophen-2-ylmethylidene)-5-methyl-1,2,3,4,6,8,9,9a-octahydroquinolizin-5-ium;bromide

12. Gastirol

13. 2h-quinolizinium, 3-(di-2-thienylmethylene)octahydro-5-methyl-,bromide, (5r,9ar)-rel-

14. Advaston

15. Breiful

16. Thiameron

17. Tiapaston

18. Aspora

19. Thiwan

20. Tiquizium Bromide [inn:jan]

21. Tiquizii Bromidum [inn-latin]

22. Unii-659k6049sf

23. Hsr 902

24. Bromure De Tiquizium [inn-french]

25. Bromuro De Tiquizio [inn-spanish]

26. Thiaton (tn)

27. Ncgc00167984-01

28. Dithienylmethylene Methyl Trans-quinolizidinium

29. Dsstox_cid_26757

30. Dsstox_rid_81881

31. Dsstox_gsid_46757

32. Schembl24151

33. Mls006010103

34. Tiquizium Bromide (jan/inn)

35. Tiquizium Bromide [mi]

36. Tiquizium Bromide [inn]

37. Tiquizium Bromide [jan]

38. Chembl2360047

39. Dtxsid2046757

40. Chebi:32232

41. Tiquizium Bromide [mart.]

42. Tiquizium Bromide [who-dd]

43. Tox21_112604

44. Akos025311222

45. Smr004701242

46. Cas-71731-58-3

47. D01875

48. Q27263861

49. (5r)-3-(dithiophen-2-ylmethylene)-5-methyldecahydroquinolizinium Bromide

50. (+/-)-trans-3-(di-2-thienylmethylene)octahydro-5-methyl-2h-quinolizinium Bromide

51. (5r,9ar)-3-[di(thiophen-2-yl)methylidene]-5-methyloctahydro-2h-quinolizin-5-ium Bromide

52. (5r,9ar)-3-[di(thiophen-2-yl)methylidene]-5-methyloctahydro-2h-quinolizinium Bromide

53. Quinolizinium, Decahydro-3-(di(2-thienyl)methylene)-5-methyl-, Bromide, (e)-

2.4 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₂₄BrNS₂
Molecular Weight	410.4 g/mol
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	409.05335 g/mol
Monoisotopic Mass	409.05335 g/mol
Topological Polar Surface Area	56.5 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	429
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2