1,1,2-Trimethyl-3-(4-sulphonatobutyl)-1H-benz[e]indolium inner salt supplier

Name
1,1,2-TRIMETHYL-3-(4-SULFOBUTYL)-1H-BENZ[E]INDOLIUM HYDROXIDE, INNER SALT
EINECS 263-961-7
CAS No. 63149-24-6
Article Data26
CAS DataBase
Density 1.344-1.358g/cm3 at 20℃
Solubility
Melting Point 274-278 °C
Formula C₁₉H₂₃NO₃S
Boiling Point
Molecular Weight 345.463
Flash Point
Transport Information
Appearance light blue-grey crystalline powder
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 1,1,2-Trimethyl-3-(4-sulfobutyl)-1H-benz[e]indoliumhydroxide, inner salt (6CI,7CI);1H-Benz[e]indolium,1,1,2-trimethyl-3-(4-sulfobutyl)-, hydroxide, inner salt;1,1,2-Trimethyl-3-(4-sulfobutyl)-1H-benz[e]indolium inner salt;
PSA 68.59000
LogP 4.60090

Synthetic route

: 1633-83-6
1,4-butane sultone

: 41532-84-7
2,3,3-trimethylbenzo[e]indole

: 63149-24-6
4-(1,1,2-trimethyl-1H-benzo[e]indol-3-ium-3-yl)butane-1-sulfonate

Conditions

Conditions	Yield
at 120℃; for 2h;	99%
In sulfolane at 120 - 130℃;	92%
With 1,2-dichloro-benzene In diethyl ether at 120℃; for 18h; Inert atmosphere; Darkness;	90%

: 24308-29-0
1,2-oxathiane-2-oxide

: 41532-84-7
2,3,3-trimethylbenzo[e]indole

: 63149-24-6
4-(1,1,2-trimethyl-1H-benzo[e]indol-3-ium-3-yl)butane-1-sulfonate

Conditions

Conditions	Yield
at 120℃; for 2h;	93%

1,1,2-Trimethyl-3-(4-sulphonatobutyl)-1H-benz[e]indolium inner salt Specification

This chemical is called 1,1,2-Trimethyl-3-(4-sulphonatobutyl)-1H-benz[e]indolium inner salt, and it can also be named as 1H-benz[e]indolium, 1,1,2-trimethyl-3-(4-sulfobutyl)-, inner salt. With the molecular formula of C₁₉H₂₃NO₃S, its molecular weight is 345.46. The CAS registry number of this chemical is 63149-24-6, and its product category is Dyes Intermediates.

Other characteristics of the 1,1,2-Trimethyl-3-(4-sulphonatobutyl)-1H-benz[e]indolium inner salt can be summarised as followings: (1)#H bond acceptors: 4; (2)#H bond donors: 1; (3)#Freely Rotating Bonds: 5; (4)Polar Surface Area: 65.76 Å²; (5)XLogP3-AA: 2.9; (6)Rotatable Bond Count: 4; (7)Exact Mass: 345.139864; (8)MonoIsotopic Mass: 345.139864; (9)Topological Polar Surface: Area 68.6; (10)Heavy Atom Count: 24; (11)Formal Charge; 0; (12)Complexity: 589; (13)Isotope Atom Count: 0; (14)Defined Atom StereoCenter Count: 0; (15)Undefined Atom StereoCenter Count: 0; (16)Defined Bond StereoCenter Count: 0; (17)Undefined Bond StereoCenter Count: 0; (18)Covalently-Bonded Unit Count: 1; (19)Feature 3D Acceptor Count: 3; (20)Feature 3D Anion Count: 1; (21)Feature 3D Hydrophobe Count: 1; (22)Feature 3D Ring Count: 3.

You can still convert the following datas into molecular structure:
1.SMILES: [O-]S(=O)(=O)CCCC[N+]=3c2ccc1ccccc1c2C(C=3C)(C)C
2.InChI: InChI=1/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
3.InChIKey: GJCURKVOCXJAIV-UHFFFAOYAT

Product Name

1,1,2-TRIMETHYL-3-(4-SULFOBUTYL)-1H-BENZ[E]INDOLIUM HYDROXIDE, INNER SALT

Synthetic route

1,1,2-Trimethyl-3-(4-sulphonatobutyl)-1H-benz[e]indolium inner salt Specification

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