3-Hexyl-2-[(1E,3Z)-3-(3-hexyl-1,3-benzothiazol-2(3H)-ylidene)prop-1-en-1-yl]-1,3-benzothiazol-3-ium iodide

Base Information

• Chemical Name: 3-Hexyl-2-[(1E,3Z)-3-(3-hexyl-1,3-benzothiazol-2(3H)-ylidene)prop-1-en-1-yl]-1,3-benzothiazol-3-ium iodide
• CAS No.: 53213-87-9
• Molecular Formula: C29H37IN2S2
• Molecular Weight: 604.65
• ChEMBL ID: CHEMBL467895
• DSSTox Substance ID: DTXSID60566975
• Mol file: 53213-87-9.mol

Synonyms:53213-87-9;(2Z)-3-hexyl-2-[(E)-3-(3-hexyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;iodide;3-hexyl-2-((1E,3Z)-3-(3-hexylbenzo[d]thiazol-2(3H)-ylidene)prop-1-en-1-yl)benzo[d]thiazol-3-ium iodide;3-hexyl-2-[(1E)-3-[(2Z)-3-hexyl-2,3-dihydro-1,3-benzothiazol-2-ylidene]prop-1-en-1-yl]-1,3-benzothiazol-3-ium iodide;CHEMBL467895;DTXSID60566975;3,3'-dihexyl-thiacarbocyanine iodide;3-Hexyl-2-[(1E,3Z)-3-(3-hexyl-1,3-benzothiazol-2(3H)-ylidene)prop-1-en-1-yl]-1,3-benzothiazol-3-ium iodide

Chemical Property of 3-Hexyl-2-[(1E,3Z)-3-(3-hexyl-1,3-benzothiazol-2(3H)-ylidene)prop-1-en-1-yl]-1,3-benzothiazol-3-ium iodide

Chemical Property:

• PSA: 65.29000
• LogP: 5.14460
• Solubility.: DMSO: soluble
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 12
• Exact Mass: 604.14429
• Heavy Atom Count: 34
• Complexity: 581

Purity/Quality:

99%min ^*data from raw suppliers

3,3'-DIHEXYLTHIACARBOCYANINE IODIDE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCN1C2=CC=CC=C2SC1=CC=CC3=[N+](C4=CC=CC=C4S3)CCCCCC.[I-]
• Isomeric SMILES: CCCCCCN\1C2=CC=CC=C2S/C1=C\C=C\C3=[N+](C4=CC=CC=C4S3)CCCCCC.[I-]