JC-1 iodide - ≥95% , CAS No.47729-63-5

CAS: 47729-63-5 Cat. No.: J335286 Molecular Weight: 652.2 PubChem CID: 5492929

GRADE & PURITY ≥95%

Synonyms

(E)-5,6-dichloro-2-(3-(5,6-dichloro-1,3-diethyl-1H-benzo[d]imidazol-2(3H)-ylidene)prop-1-en-1-yl)-1,3-diethyl-1H-benzo[d]imidazol-3-ium iodide | AS-73126 | 5,6-Dichloro-2-[(Z)-3-(5,6-dichloro-1,3-diethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1,3-diethy

Storage

Protected from light,Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

(E)-5, 6-dichloro-2-(3-(5, 6-dichloro-1, 3-diethyl-1H-benzo[d]imidazol-2(3H)-ylidene)prop-1-en-1-yl)-1, 3-diethyl-1H-benzo[d]imidazol-3-ium iodide | AS-73126 | 5, 6-Dichloro-2-[(Z)-3-(5, 6-dichloro-1, 3-diethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1, 3-diethy

Specifications & Purity

≥95%

Storage

Protected from light, Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCN1C2=CC(=C(C=C2[N+](=C1C=CC=C3N(C4=CC(=C(C=C4N3CC)Cl)Cl)CC)CC)Cl)Cl.[I-]
• IUPAC Name: 5,6-dichloro-2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1,3-diethylbenzimidazole;iodide
• InChIKey: FYNNIUVBDKICAX-UHFFFAOYSA-M
• INCHI: 1S/C25H27Cl4N4.HI/c1-5-30-20-12-16(26)17(27)13-21(20)31(6-2)24(30)10-9-11-25-32(7-3)22-14-18(28)19(29)15-23(22)33(25)8-4;/h9-15H,5-8H2,1-4H3;1H/q+1;/p-1
• Isomeric SMILES: CCN1C2=CC(=C(C=C2[N+](=C1/C=C/C=C3N(C4=CC(=C(C=C4N3CC)Cl)Cl)CC)CC)Cl)Cl.[I-]
• PubChem CID: 5492929
• Molecular Weight: 652.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzimidazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzimidazoles
• Alternative Parents: N-substituted imidazoles Benzenoids Aryl chlorides Heteroaromatic compounds Ketene acetals Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic iodide salts Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzimidazole - Aryl chloride - Aryl halide - Benzenoid - N-substituted imidazole - Azole - Heteroaromatic compound - Imidazole - Ketene acetal or derivatives - Azacycle - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organic salt - Organic iodide salt - Hydrocarbon derivative - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).
• External Descriptors: cyanine dye - organic iodide salt

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

Associated Targets(non-human)

Abcb1b P-glycoprotein 1 (174 Activities)

Discover Target: Abcb1b

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in DMSO, DMF
• Sensitivity: Light sensitive；Moisture sensitive
• Molecular Weight: 652.200 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 652.001 Da
• Monoisotopic Mass: 650.003 Da
• Topological Polar Surface Area: 15.300 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 625.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 2

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