Macsen Labs | 63149-24-6 | Related Intermediates | Manufacturers & Suppliers

63149-24-6

Chemistry, 1 End Use API, 3 Related Intermediates

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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

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Macsen Labs, a leader in Chemistry since 1952, specializing in APIs, specialty and fine chemicals, and dyes.

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CAS Number

1497-49-0

End Use API

Indocyanine Green

About the Company

Macsen is a USFDA registered, TGA GMP & WHO-GMP certified manufacturer and supplier of Active Pharmaceuti...

Macsen is a USFDA registered, TGA GMP & WHO-GMP certified manufacturer and supplier of Active Pharmaceutical Ingredients (APIs), Biological Stains & Specialty Fine Chemicals. Our comprehensive offerings extend to Contract Research & Custom Synthesis. With a legacy of over seven decades, Macsen combines tradition with innovation to meet the evolving needs of the chemical and pharmaceutical sectors. Our commitment to quality is evident in every aspect of our operations, from state-of-the-art manufacturing facilities to advanced analytical capabilities.