(2E)-3-ethyl-2-[(Z)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzothiazole;iodide

Base Information

• Chemical Name: (2E)-3-ethyl-2-[(Z)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzothiazole;iodide
• CAS No.: 3065-79-0
• Deprecated CAS: 51895-84-2
• Molecular Formula: C₂₂H₂₃N₂S₂*I
• Molecular Weight: 506.475
• Hs Code.: 29349990
• European Community (EC) Number: 221-317-2
• Mol file: 3065-79-0.mol

Synonyms:3,3'-diethyl-9-methylthiacarbocyanine iodide;DMTCCI compound

Chemical Property of (2E)-3-ethyl-2-[(Z)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzothiazole;iodide

Chemical Property:

• Melting Point: 290 ºC(dec.)(lit.)
• Boiling Point: °Cat760mmHg
• Flash Point: °C
• PSA: 65.29000
• Density: g/cm³
• LogP: 2.41390
• Sensitive.: Light Sensitive
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 506.03474
• Heavy Atom Count: 27
• Complexity: 511

Purity/Quality:

99.5% ^*data from raw suppliers

3,3'-Diethyl-9-methylthiacarbocyanineiodide ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 20/21/22
• Safety Statements: 36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCN1C2=CC=CC=C2SC1=CC(=CC3=[N+](C4=CC=CC=C4S3)CC)C.[I-]
• Isomeric SMILES: CCN\1C2=CC=CC=C2S/C1=C/C(=C\C3=[N+](C4=CC=CC=C4S3)CC)/C.[I-]
• Uses: 3,3′-Diethyl-9-methylthiacarbocyanine iodide a stain used for research purposes.

Technology Process of (2E)-3-ethyl-2-[(Z)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzothiazole;iodide

There total 5 articles about (2E)-3-ethyl-2-[(Z)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzothiazole;iodide which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 52.0%

acetamide (60-35-5) + N-ethyl-2-methylbenzothiazolium iodide (3119-93-5) → 3-ethyl-2-[3-(3-ethyl-3H-2-benzothiazolylidene)-2-methyl-1-propenyl] benzothiazolium iodide (3065-79-0,34924-05-5,34953-91-8,57441-56-2)

Guidance literature:

With pyridine; triethylamine; trichlorophosphate; In acetic anhydride; for 0.5h; Heating;

Reference yield:

N-ethyl-2-methylbenzothiazolium iodide (3119-93-5) → 3-ethyl-2-[3-(3-ethyl-3H-2-benzothiazolylidene)-2-methyl-1-propenyl] benzothiazolium iodide (3065-79-0,34924-05-5,34953-91-8,57441-56-2)

Guidance literature:

With pyridine; triethylamine;

DOI:10.1021/ja01306a049

Reference yield:

N-ethyl-2-methylbenzothiazolium iodide (3119-93-5) + 2,3-dimethylbenzoxazolium iodide (5260-36-6) → 3-ethyl-2-[3-(3-ethyl-3H-2-benzothiazolylidene)-2-methyl-1-propenyl] benzothiazolium iodide (3065-79-0,34924-05-5,34953-91-8,57441-56-2)

Guidance literature:

With triethylamine;

upstream raw materials:

N-ethyl-2-methylbenzothiazolium iodide

2,3-dimethylbenzoxazolium iodide

3-ethyl-2-[2-(2-hydroxy-N-methyl-anilino)-propenyl]-benzothiazolium; iodide

acetamide

Downstream raw materials:

1,3-Benzothiazole

2-Methylbenzothiazole