63149-24-6

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Valsynthese, part of the SSE Group, is a CDMO focused on highly energetic and highly hazardous chemistry.

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Also known as: 63149-24-6, 4-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)butane-1-sulfonate, 1,1,2-trimethyl-3-(4-sulphonatobutyl)-1h-benz[e]indolium inner salt, 1,1,2-trimethyl-3-(4-sulfobutyl)-1h-benz[e]indolium hydroxide, inner salt, 1,1,2-trimethyl-3-(4-sulfobutyl)benz[e]indolium, inner salt, W9kro9xd0n

Molecular Formula

C₁₉H₂₃NO₃S

Molecular Weight

345.5 g/mol

InChI Key

GJCURKVOCXJAIV-UHFFFAOYSA-N

FDA UNII

W9KRO9XD0N

1 2D Structure

63149-24-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)butane-1-sulfonate

2.1.2 InChI

InChI=1S/C19H23NO3S/c1-14-19(2,3)18-16-9-5-4-8-15(16)10-11-17(18)20(14)12-6-7-13-24(21,22)23/h4-5,8-11H,6-7,12-13H2,1-3H3

2.1.3 InChI Key

GJCURKVOCXJAIV-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=[N+](C2=C(C1(C)C)C3=CC=CC=C3C=C2)CCCCS(=O)(=O)[O-]

2.2 Other Identifiers

2.2.1 UNII

W9KRO9XD0N

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 63149-24-6

2. 4-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)butane-1-sulfonate

3. 1,1,2-trimethyl-3-(4-sulphonatobutyl)-1h-benz[e]indolium Inner Salt

4. 1,1,2-trimethyl-3-(4-sulfobutyl)-1h-benz[e]indolium Hydroxide, Inner Salt

5. 1,1,2-trimethyl-3-(4-sulfobutyl)benz[e]indolium, Inner Salt

6. W9kro9xd0n

7. 1h-benz[e]indolium, 1,1,2-trimethyl-3-(4-sulfobutyl)-, Inner Salt

8. 1,1,2-trimethyl-3-(4-sulfobutyl)-1h-benz[e]indoliumhydroxide,innersalt

9. 1,1,2-trimethyl-3-(4-sulfobutyl)benz[e]indolium Inner Salt

10. 1,1,2-trimethyl-3-(4-sulfonatobutyl)-1h-benzo[e]indol-3-ium

11. 1h-benz(e)indolium, 1,1,2-trimethyl-3-(4-sulfobutyl)-, Inner Salt

12. 4-(1,1,2-trimethyl-1h-benzo[e]indol-3-ium-3-yl)butane-1-sulfonate

13. 1,1,2-trimethyl-3-(4-sulphonatobutyl)-1h-benz[e]indolium

14. 1,1,2-trimethyl-3-(4-sulfobutyl)benz[e]benzindolium, Inner Salt

15. 4-(1,1,2-trimethyl-1h-benzo(e)indolium-3-yl)butane-1-sulfonate

16. 4-(1,1,2-trimethyl-1h-benzo[e]indolium-3-yl)butane-1-sulfonate

17. 1,1,2-trimethyl-3-(4-sulfobutyl)benz[e]indolium Inner Salt (~90%)

18. 1,1,2-trimethyl-3-(4-sulfobutyl)-1h-benz[e]indolium Inner Salt; 1,1,2-trimethyl-3-(4-sulfobutyl)-1h-benz[e]indolium Hydroxide Inner Salt; 4-(1,1,2-trimethyl-1h-benzo[e]indolium-3-yl)butane-1-sulfonate

19. Einecs 263-961-7

20. Unii-w9kro9xd0n

21. Yszc1869

22. Dtxsid2069739

23. Schembl15240112

24. 1-(4-sulfobutyl)-2,3,3-trimethyl-4,5-benzindolium, Inner Salt

25. Bcp31234

26. Mfcd02690163

27. Akos000270790

28. At25375

29. Bs-51188

30. Db-080759

31. Ns00056191

32. Vu0549301-1

33. En300-18210798

34. F9995-0130

35. 1,1,2-trimethyl-3-(4-sulfobutyl)benz[e]indolium, Inner Salt, Dye Content 90 %

2.4 Create Date

2005-07-15

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₂₃NO₃S
Molecular Weight	345.5 g/mol
XLogP3	2.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	68.6
Heavy Atom Count	24
Formal Charge	0
Complexity	589
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	1