(4E)-1-Ethyl-4-[(1-ethylquinolin-1-ium-4-yl)methylene]quinoline iodide
Basic information
- CAS
4727-49-5- Standard SMILES
CCN1C=C/C(=C/c2cc[n+](CC)c3ccccc23)c2ccccc21.[I-]- InChIKey
BFVPXROCOCTNOP-UHFFFAOYSA-M- Molecular formula
- C23H23IN2
- Average molar mass
- 454.3 g/mol
- Monoisotopic mass
- 454.0906
Overview
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Names & identifiers
- Preferred name
- (4E)-1-Ethyl-4-[(1-ethylquinolin-1-ium-4-yl)methylene]quinoline iodide
- IUPAC
- (4Z)-1-ethyl-4-[(1-ethylquinolin-1-ium-4-yl)methylidene]quinoline iodide
- English name
- 1,1'-Diethyl-4,4'-cyanine iodide
- Molecular formula
- C23H23IN2
- Molecular weight
- 454.35
Names & synonyms
(4E)-1-Ethyl-4-[(1-ethylquinolin-1-ium-4-yl)methylene]quinoline iodide1,1'-Diethyl-4,4'-cyanine iodide1-ethyl-4-[(1-ethyl-4(1H)-quinolylidene)methyl]quinolinium iodide
Database identifiers
- CAS
4727-49-5- PubChem CID
- 6452082
Properties
Computed structural properties
- Topological polar surface area
- 7.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 464
Physicochemical properties
- Melting point
- 280 °C · 280 °C (dec.)(lit.)
- storage temp.
- room temp
- form
- powder or crystals
- ε(extinction coefficient)
- 75000 at · ≥75000 at 588-596nm in ethanol at 0.003g/L
- Major Application
- diagnostic assay manufacturinghematologyhistology
- InChI
- 1S/C23H23N2.HI/c1-3-24-15-13-18(20-9-5-7-11-22(20)24)17-19-14-16-25(4-2)23-12-8-6-10-21(19)23;/h5-17H,3-4H2,1-2H3;1H/q+1;/p-1
- InChIKey
- BFVPXROCOCTNOP-UHFFFAOYSA-M
- SMILES
- [I-].CCN1C=CC(=Cc2cc[n+](CC)c3ccccc23)c4ccccc14
- CAS DataBase Reference
- 4727 · 4727-49-5
- UNSPSC Code
- 12171500 · 12171500
- NACRES
- 47 · NA.47
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301+H311+H331-H315-H319
- Precautionary statements
- 280 · P280-P301+P310+P330-P302+P352+P312-P304+P340+P311-P305+P351+P338
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
- PPE
- Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
- wgk
- 3
- ridadr
- UN 2811 6.1/PG 3
- risk_code
- 23/24/25-36/37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- T
- safety_code
- 26-36/37/39-45
- hazard_class
- 6.1(a)
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- packing_group
- II
- Hazard statements
- H301+H311+H331-H315-H319
- Hazard Classifications
- Acute Tox. 3 DermalAcute Tox. 3 InhalationAcute Tox. 3 OralEye Irrit. 2Skin Irrit. 2
- Precautionary statements
- P280-P301+P310+P330-P302+P352+P312-P304+P340+P311-P305+P351+P338
Chemistry & industry
Applications
Uses1,1′-Diethyl-4,4′-cyanine Iodide is a quinocyanine dye.,1′-Diethyl-4,4′-cyanine Iodide is widely used as a photographic sensitizing dye. Dyes and metabolites.
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Compound notes
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