DiOC₂(3) - ≥98% , CAS No.905-96-4

CAS: 905-96-4 Cat. No.: D131350 Molecular Weight: 460.308 EC Number: 212-996-6 PubChem CID: 6432767

GRADE & PURITY ≥98%

Synonyms

DOCI dye | 3,3'-Diethyloxacarbocyanine (iodide) | PD165419 | 3,3'-DiethyloxacarbocyanineIodide | Q27104798 | CYA1 [3,3-diethyloxacarbo] | LS-14864 | 3-Ethyl-2-(3-(3-ethylbenzo[d]oxazol-2(3H)-ylidene)prop-1-en-1-yl)benzo[d]oxazol-3-ium iodide | 3,3'-Diethy

Storage

Protected from light,Room temperature

Shipped In

Normal

Overview

DOCI may act as a microviscosity probe for micelles and microemulsions

Specifications

Synonyms

DOCI dye | 3, 3'-Diethyloxacarbocyanine (iodide) | PD165419 | 3, 3'-DiethyloxacarbocyanineIodide | Q27104798 | CYA1 [3, 3-diethyloxacarbo] | LS-14864 | 3-Ethyl-2-(3-(3-ethylbenzo[d]oxazol-2(3H)-ylidene)prop-1-en-1-yl)benzo[d]oxazol-3-ium iodide | 3, 3'-Diethy

Specifications & Purity

≥98%

Storage

Protected from light, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504764147
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504764147
• Canonical Smiles: CCN1C2=CC=CC=C2OC1=CC=CC3=[N+](C4=CC=CC=C4O3)CC.[I-]
• IUPAC Name: (2E)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;iodide
• InChIKey: FIZZUEJIOKEFFZ-UHFFFAOYSA-M
• INCHI: 1S/C21H21N2O2.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
• Isomeric SMILES: CCN\1C2=CC=CC=C2O/C1=C/C=C/C3=[N+](C4=CC=CC=C4O3)CC.[I-]
• WGK Germany: 3
• Alternate CAS: 37069-75-3(Free Base)
• PubChem CID: 6432767
• Molecular Weight: 460.308
• Reaxy-Rn: 3898542

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzoxazolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzoxazolines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxazolines
• Alternative Parents: Benzoxazoles Benzenoids Oxazoles Heteroaromatic compounds Ketene acetals Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic iodide salts Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxazole - Benzoxazoline - Benzenoid - Azole - Oxazole - Heteroaromatic compound - Ketene acetal or derivatives - Oxacycle - Azacycle - Organic iodide salt - Organic salt - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoxazolines. These are organic compounds containing a benzene ring fused to an oxazoline ring. Oxazoline is five-membered unsaturated ring with a nitrogen atom and an oxygen atom at the 1- and 3-position, respectively. Additionally, it contains two double bonds.
• External Descriptors: cyanine dye - organic iodide salt - 1,3-benzoxazoles

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Sensitivity: light sensitive
• Melt Point(°C): 276°C
• Molecular Weight: 460.300 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 460.065 Da
• Monoisotopic Mass: 460.065 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 474.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 2
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 2
• Covalently-Bonded Unit Count: 2

XLogP3

References

1. Jiadai Zhai, Shucheng Li, Lin Fu, Chuang Li, Bingxia Sun, Feng Sang, Hongliang Liu.  (2022)  Structural modification and antibacterial property studies of natural chalcone sanjuanolide..  Frontiers in Chemistry,      [PMID:35991609] [10.3389/fchem.2022.959250]