Pseudoisocyanine , CAS No.20766-49-8

CAS: 20766-49-8 Cat. No.: P668941 Fórmula: C₂₃H₂₃N₂⁺ Peso molecular: 327.4

Synonyms

Pseudoisocyanine | 1,1'-Diethyl-2,2'-cyanine | CHEBI:37994 | (2E)-1-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]quinoline | 1-Ethyl-2-[(1E)-(1-ethyl-2(1H)-quinolinylidene)methyl]quinolinium | 1-ethyl-2-[(E)-(1-ethylquinolin-2(1H)-ylidene)methyl]quino

Storage

Room temperature

Specifications

Sinónimos

Pseudoisocyanine | 1,1'-Diethyl-2,2'-cyanine | CHEBI:37994 | (2E)-1-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]quinoline | 1-Ethyl-2-[(1E)-(1-ethyl-2(1H)-quinolinylidene)methyl]quinolinium | 1-ethyl-2-[(E)-(1-ethylquinolin-2(1H)-ylidene)methyl]quino

Condiciones de almacenamiento de almacenamiento

Room temperature

Propiedades del producto

ALogP

5.6

Nombres e identificadores

Sonrisas canónicas

CCN1C(=CC2=[N+](C3=CC=CC=C3C=C2)CC)C=CC4=CC=CC=C41

IUPAC Name

(2E)-1-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]quinoline

InChIKey

AGJZCWVTGOVGBS-UHFFFAOYSA-N

INCHI

1S/C23H23N2/c1-3-24-20(15-13-18-9-5-7-11-22(18)24)17-21-16-14-19-10-6-8-12-23(19)25(21)4-2/h5-17H,3-4H2,1-2H3/q+1

Isómeros SMILES

CCN1/C(=C/C2=[N+](C3=CC=CC=C3C=C2)CC)/C=CC4=CC=CC=C41

Peso molecular

327.4

Reaxy-Rn

4156095

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4156095&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Quinolines and derivatives
      • Subclass Quinolones and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Quinolines and derivatives
• Subclass: Quinolones and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroquinolones
• Alternative Parents: Hydroquinolines Tertiary alkylarylamines Pyridinium derivatives Benzenoids Heteroaromatic compounds Enamines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dihydroquinolone - Dihydroquinoline - Tertiary aliphatic/aromatic amine - Benzenoid - Pyridinium - Pyridine - Heteroaromatic compound - Tertiary amine - Azacycle - Enamine - Amine - Organonitrogen compound - Organopnictogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic cation - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as hydroquinolones. These are compounds containing a hydrogenated quinoline bearing a ketone group.
• External Descriptors: quinolines

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

Objetivos asociados (humanos)

SLC22A2 Tchem Solute carrier family 22 member 2 (1 Activities)

Discover Target: SLC22A2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

SLC22A3 Tchem Solute carrier family 22 member 3 (1 Activities)

Discover Target: SLC22A3

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

SLC22A1 Tchem Solute carrier family 22 member 1 (1 Activities)

Discover Target: SLC22A1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

NQO2 Tchem Quinone reductase 2 (885 Activities)

Discover Target: NQO2

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

Huh-7 (12904 Activities)

Explore this target

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

SLC22A1 Tchem Solute carrier family 22 member 1 (646 Activities)

Discover Target: SLC22A1

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

SLC22A2 Tchem Solute carrier family 22 member 2 (261 Activities)

Discover Target: SLC22A2

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

Objetivos asociados (no humanos)

Plasmodium falciparum (966862 Activities)

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Slc22a3 Solute carrier family 22 member 3 (35 Activities)

Discover Target: Slc22a3

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

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 327.400 g/mol
• XLogP3: 5.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 327.186 Da
• Monoisotopic Mass: 327.186 Da
• Topological Polar Surface Area: 7.100 Ų
• Heavy Atom Count: 25
• Formal Charge: 1
• Complexity: 464.000
• 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: 1

Preguntas frecuentes

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 20766-49-8, the molecular formula is C23H23N2?, and the molecular weight is 327.4 g/mol. InChIKey AGJZCWVTGOVGBS-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.