3-Ethyl-2-(2-{5-[2-(3-ethyl-5-methoxy-1,3-benzothiazol-2(3H)-ylidene)ethylidene]-5,6-dihydro-2H-pyran-3-yl}ethenyl)-5-methoxy-1,3-benzothiazol-3-ium 4-methylbenzene-1-sulfonate

Base Information

• Chemical Name: 3-Ethyl-2-(2-{5-[2-(3-ethyl-5-methoxy-1,3-benzothiazol-2(3H)-ylidene)ethylidene]-5,6-dihydro-2H-pyran-3-yl}ethenyl)-5-methoxy-1,3-benzothiazol-3-ium 4-methylbenzene-1-sulfonate
• CAS No.: 328063-95-2
• Molecular Formula: C36H38N2O6S3
• Molecular Weight: 690.89
• DSSTox Substance ID: DTXSID40698920
• Mol file: 328063-95-2.mol

Synonyms:DTXSID40698920;3-Ethyl-2-(2-{5-[2-(3-ethyl-5-methoxy-1,3-benzothiazol-2(3H)-ylidene)ethylidene]-5,6-dihydro-2H-pyran-3-yl}ethenyl)-5-methoxy-1,3-benzothiazol-3-ium 4-methylbenzene-1-sulfonate

Chemical Property of 3-Ethyl-2-(2-{5-[2-(3-ethyl-5-methoxy-1,3-benzothiazol-2(3H)-ylidene)ethylidene]-5,6-dihydro-2H-pyran-3-yl}ethenyl)-5-methoxy-1,3-benzothiazol-3-ium 4-methylbenzene-1-sulfonate

Chemical Property:

• PSA: 158.56000
• LogP: 7.89990
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 7
• Exact Mass: 690.18920046
• Heavy Atom Count: 47
• Complexity: 1020

Purity/Quality:

97% ^*data from raw suppliers

3-ETHYL-2-((E)-2-(5-((Z)-2-(3-ETHYL-5-METHOXY-1,3-BENZOTHIAZOL-2(3H)-YLIDENE)ETHYLIDENE)-2H-PYRAN-3(6H)-YL)ETHENYL)-5-METHOXY-1,3-BENZOTHIAZOL-3-IUM 4-METHYLBENZENESULFONATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCN1C2=C(C=CC(=C2)OC)SC1=CC=C3COCC(=C3)C=CC4=[N+](C5=C(S4)C=CC(=C5)OC)CC.CC1=CC=C(C=C1)S(=O)(=O)[O-]