1-ethyl-2-((1E,3Z)-3-(1-ethylquinolin-2(1H)-ylidene)prop-1-en-1-yl)quinolin-1-ium iodide
Basic information
- CAS
605-91-4- Standard SMILES
CCN1/C(=C\C=C\c2ccc3ccccc3[n+]2CC)C=Cc2ccccc21.[I-]- InChIKey
QWYZFXLSWMXLDM-UHFFFAOYSA-M- Molecular formula
- C25H25IN2
- Average molar mass
- 480.4 g/mol
- Monoisotopic mass
- 480.10625
Overview
See also: Carbocyanine (preferred).
Names & identifiers
- Preferred name
- 1-ethyl-2-((1E,3Z)-3-(1-ethylquinolin-2(1H)-ylidene)prop-1-en-1-yl)quinolin-1-ium iodide
- IUPAC
- (2Z)-1-ethyl-2-[(E)-3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline iodide
- English name
- 1,1'-Diethyl-2,2'-carbocyanine iodide
- Molecular formula
- C25H25IN2
- Molecular weight
- 480.38
Names & synonyms
1-ethyl-2-((1E,3Z)-3-(1-ethylquinolin-2(1H)-ylidene)prop-1-en-1-yl)quinolin-1-ium iodideCarbocyanines1-Ethyl-2-[3-(1-ethylquinolin-2(1H)-ylidene)prop-1-en-1-yl]quinolin-1-ium iodideNK-3CHEMBL2361697SCHEMBL29571741AKOS024302141AS-81192T81459Q27123307PINACYANOLNK 3
Show more names
G 1700CI NO 808Nsc403532NK 3 (DYE)PINACYANOLEsensitolredCarbocyanineSensitol red
Database identifiers
- CAS
605-91-4- PubChem CID
- 5709754
- ChEMBL
CHEMBL2361697- UNII
- 94623A1122
Properties
Computed structural properties
- Topological polar surface area
- 7.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 527
Physicochemical properties
- Melting point
- 295 °C · 295 °C (dec.)(lit.)
- storage temp.
- 2 · 2-8°C
- solubility
- 10 mg/mL · ethanol: 10mg/mL
- form
- powder to crystal
- color
- Green to Dark green
- λmax
- 614 nm · 614 nm
- ε(extinction coefficient)
- 180000 at · ≥180000 at 602-608nm in ethanol≥80000 at 560-566nm in ethanol
- ex/em
- 604 · λex 604, 561 nm; λem 621 nm in MeOH
- BRN
- 4117070 · 4117070
- Major Application
- diagnostic assay manufacturinghematologyhistology
- InChI
- 1S/C25H25N2.HI/c1-3-26-22(18-16-20-10-5-7-14-24(20)26)12-9-13-23-19-17-21-11-6-8-15-25(21)27(23)4-2;/h5-19H,3-4H2,1-2H3;1H/q+1;/p-1
- InChIKey
- QWYZFXLSWMXLDM-UHFFFAOYSA-M
- SMILES
- [I-].CCN1\C(=C\C=C\c2ccc3ccccc3[n+]2CC)C=Cc4ccccc14
- CAS DataBase Reference
- 605 · 605-91-4(CAS DataBase Reference)
- FDA UNII
- 94623 A1122 · 94623A1122
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
- rtecs
- VC3676870
- ridadr
- UN 2811 6.1/PG 2
- hs_code
- 2933.49.7000
- risk_code
- 23/24/25
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- T
- safety_code
- 36/37/39-45
- hazard_class
- 6.1
- Storage Class
- 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
- packing_group
- III
- Hazard statements
- H301+H311+H331
- Hazard Classifications
- Acute Tox. 3 DermalAcute Tox. 3 InhalationAcute Tox. 3 Oral
- Precautionary statements
- P261-P264-P280-P301+P310-P302+P352+P312-P304+P340+P311
Chemistry & industry
Applications
UsesDiagnostic aid (obstetrics).
UsesThe fluorescence decay time of pinacyanol (1,1-diethyl-2,2-carbocyanine) iodide has been measured in the temperature range 95-225 K.
Additional notes
DefinitionChEBI: Pinacyanol iodide is a cyanine dye and an organic iodide salt. It has a role as a fluorochrome. It contains a pinacyanol cation.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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