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Basic information
- CAS
905-97-5- Standard SMILES
CCN1C(=CC=Cc2sc3ccccc3[n+]2CC)Sc2ccccc21.[I-]- InChIKey
VZBILKJHDPEENF-UHFFFAOYSA-M- Molecular formula
- C21H21IN2S2
- Average molar mass
- 492.4 g/mol
- Monoisotopic mass
- 492.01908867
Overview
See also: 3,3'-Diethylthiacarbocyanine iodide (preferred).
Names & identifiers
- Preferred name
- 3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-2(3H)-ylidene)prop-1-en-1-yl]-1,3-benzothiazol-3-ium iodide
- IUPAC
- 3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole iodide
- English name
- 3,3'-Diethylthiacarbocyanine iodide
- Molecular formula
- C21H21IN2S2
- Molecular weight
- 492.44
Names & synonyms
3,3'-Diethyl-2,2'-thiacarbocyanine iodideC21H21IN2S23,3-DIETHYLTHIACARBOCYANINE IODIDE3,3'-Diethylthiacarbocyanine Iodide, 98%3-Ethyl-2-[3-[3-ethyl-2(3H)-benzothiazolylidene]-1-propenyl]benzothiazolium Iodide; DiSC2(3)thiacarbocyanine iodide3-ethyl-2-[(1E)-3-[(2E)-3-ethyl-2,3-dihydro-1,3-benzothiazol-2-ylidene]prop-1-en-1-yl]-1,3-benzothiazol-3-ium iodide3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-2(3H)-ylidene)prop-1-en-1-yl]-1,3-benzothiazol-3-ium iodide3-ethyl-2-[3-(3-ethyl-2,3-dihydro-1,3-benzothiazol-2-ylidene)prop-1-en-1-yl]-1,3-benzothiazol-3-ium iodideSCHEMBL142862orb2695144SCHEMBL5453755
Show more names
DTCIH283D 283NK 76NK 180LC 8760Med 283DISC2(3)NK 180 (DYE)AURORA KA-302
VZBILKJHDPEENF-UHFFFAOYSA-M57441-59-5F9875043,3'-DIETHYLBENZOTHIAZOLIUMCARBOCYANINE IODIDE3,3 inverted exclamation marka-Diethylthiacarbocyanine iodide3-ETHYL-2-(3-(3-ETHYL-2-BENZOTHIAZOLINYLIDENE)PROPENYL)BENZOTHIAZOLIUM IODIDE3-Ethyl-2-[3-(3-ethyl-3H-benzothiazol-2-ylidene)-propenyl]-benzothiazolium iodide3,3'-diethyltrimethinethiacyanineiodide;3-ethyl-2-(3-(3-ethyl-2-benzothiazolinylidene)-1-propenyl)-benzothiazoliui;3-ethyl-2-(3-(3-ethyl-2-benzothiazolinylidene)-1-propenyl)benzothiazoliumiod;3,3-DIETHYL-THIACARBOCYANIN IODIDE;3,3-DIETHYL-4,5,4,5-DIBENZOT
Properties
Computed structural propertiesFilling in
- Topological polar surface area
- 60.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 474
Physicochemical properties
- Melting point
- 268 · 268-270 °C (dec.) (lit.)
- storage temp.
- 2 · 2-8°C, sealed storage, away from moisture
- solubility
- DMSO: soluble
- form
- powder to crystal
- color
- Amber to Brown to Dark green
- Sensitive
- Light Sensitive
- λmax
- 557 nm · 557nm(MeOH)(lit.)
- ex/em
- 559 · λex 559, 295 nm; λem 625, 571 nm in EtOH
- BRN
- 4117818 · 4117818
- InChI
- 1S/C21H21N2S2.HI/c1-3-22-16-10-5-7-12-18(16)24-20(22)14-9-15-21-23(4-2)17-11-6-8-13-19(17)25-21;/h5-15H,3-4H2,1-2H3;1H/q+1;/p-1
- InChIKey
- VZBILKJHDPEENF-UHFFFAOYSA-M
- SMILES
- [I-].CCN1\C(Sc2ccccc12)=C\C=C\c3sc4ccccc4[n+]3CC
- FDA UNII
- 7 AT8S84N · LG7AT8S84N
- UNSPSC Code
- 12352103 · 12352103
- NACRES
- 23 · NA.23
- Symbol(GHS)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- F
- 8-10
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- rtecs
- DL7061500
- hs_code
- 2934.20.8000
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses3,3''-Diethylthiacarbocyanine iodide is a dye for fluorescence study
UsesDTCI may be incorporated as a layer on gold nanorods, which can be used in surface enhanced resonance Raman spectroscopy (SERRS). It may be coated on a fused silica wafer, which can potentially be used in the development of solid state dye doped polymeric laser.
General Description3,3′-Diethylthiacarbocyanine iodide (DTCI) is a cyanine dye, which acts as a donor in the electrochemical system. It can be used in the development of electrochemical cells.
Suppliers61 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
河南闰霖化工有限公司+86-18738066252; +86-18738066252 · [email protected]
陕西星贝爱科生物科技有限责任公司029-13572876172 13572876172 · [email protected]
上海仲因实业有限公司2537653158 16621191650 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
广东元丰化学试剂有限公司0751-2829979 13318593351 · [email protected]
Related reactions
0 records
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Compound notes
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