2-(3-(3-Ethyl-3H-benzothiazol-2-ylidene)-2-methylprop-1-enyl)-3-(3-sulphonatobutyl)benzothiazolium

Base Information

• Chemical Name: 2-(3-(3-Ethyl-3H-benzothiazol-2-ylidene)-2-methylprop-1-enyl)-3-(3-sulphonatobutyl)benzothiazolium
• CAS No.: 34935-38-1
• Deprecated CAS: 28789-08-4
• Molecular Formula: C24H26 N2 O3 S3
• Molecular Weight: 486.66984
• European Community (EC) Number: 252-296-8
• DSSTox Substance ID: DTXSID801014628
• Mol file: 34935-38-1.mol

Synonyms:EINECS 252-296-8;2-(3-(3-Ethyl-3H-benzothiazol-2-ylidene)-2-methylprop-1-enyl)-3-(3-sulphonatobutyl)benzothiazolium;Benzothiazolium, 2-(3-(3-ethyl-2(3H)-benzothiazolylidene)-2-methyl-1-propen-1-yl)-3-(3-sulfobutyl)-, inner salt;34935-38-1;2-[3-(3-ethyl-3H-benzothiazol-2-ylidene)-2-methylprop-1-enyl]-3-(3-sulphonatobutyl)benzothiazolium;Benzothiazolium, 2-(3-(3-ethyl-2(3H)-benzothiazolylidene)-2-methyl-1-propenyl)-3-(3-sulfobutyl)-, inner salt;DTXSID801014628;Benzothiazolium, 2-[3-(3-ethyl-2(3H)-benzothiazolylidene)-2-methyl-1-propenyl]-3-(3-sulfobutyl)-, hydroxide, inner salt;Benzothiazolium, 2-[3-(3-ethyl-2(3H)-benzothiazolylidene)-2-methyl-1-propenyl]-3-(3-sulfobutyl)-, inner salt;2-[3-(3-ETHYL-2(3H)-BENZOTHIAZOLYLIDENE)-2-METHYL-1-PROPENYL]-3-[3-(SULFOOXY)-BUTYL]BENZOTHIAZOLIUM HYDROXIDE,INNER SALT;2-[3-(3-Ethyl-2(3H)-benzothiazolylidene)-2-methyl-1-propenyl]-3-[3-(sulfooxy)butyl]benzothiazolium hydroxide inner salt, Dye content 90 %;2-[3-(3-Ethyl-3H-benzothiazol-2-ylidene)-2-methylprop-1-enyl]-3-(3-sulfonatobutyl)benzothiazolium

Chemical Property of 2-(3-(3-Ethyl-3H-benzothiazol-2-ylidene)-2-methylprop-1-enyl)-3-(3-sulphonatobutyl)benzothiazolium

Chemical Property:

• PSA: 130.87000
• LogP: 5.79460
• XLogP3: 6.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 486.11055622
• Heavy Atom Count: 32
• Complexity: 810

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCN1C2=CC=CC=C2SC1=CC(=CC3=[N+](C4=CC=CC=C4S3)CCC(C)S(=O)(=O)[O-])C
• Isomeric SMILES: CCN\1C2=CC=CC=C2S/C1=C/C(=C/C3=[N+](C4=CC=CC=C4S3)CCC(C)S(=O)(=O)[O-])/C