J-113863 cation, trans- , CAS No.765882-14-2

CAS: 765882-14-2 Cat. No.: J668986 Fórmula: C₃₀H₃₇Cl₂N₂O₂⁺ Peso molecular: 528.5

Synonyms

J-113863 cation, cis- | J-113863 cation, trans- | E449119QPL | Y99524800Z | 765882-14-2 | Piperidinium, 1-(1-cycloocten-1-ylmethyl)-4-(((2,7-dichloro-9H-xanthen-9-yl)carbonyl)amino)-1-ethyl-, cis- | Piperidinium, 1-(1-cycloocten-1-ylmethyl)-4-(((2,7-dichl

Storage

Room temperature

Specifications

Sinónimos

J-113863 cation, cis- | J-113863 cation, trans- | E449119QPL | Y99524800Z | 765882-14-2 | Piperidinium, 1-(1-cycloocten-1-ylmethyl)-4-(((2,7-dichloro-9H-xanthen-9-yl)carbonyl)amino)-1-ethyl-, cis- | Piperidinium, 1-(1-cycloocten-1-ylmethyl)-4-(((2,7-dichl

Condições de armazenamento de armazenamento

Room temperature

Propriedades do produto

• ALogP: 7.3

Nomes e identificadores

• Sorrisos canónicos: CC[N+]1(CCC(CC1)NC(=O)C2C3=C(C=CC(=C3)Cl)OC4=C2C=C(C=C4)Cl)CC5=CCCCCCC5
• IUPAC Name: 2,7-dichloro-N-[1-[[(1E)-cycloocten-1-yl]methyl]-1-ethylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide
• InChIKey: VQHKDCUXFKNNMT-ODCIPOBUSA-O
• INCHI: 1S/C30H36Cl2N2O2/c1-2-34(20-21-8-6-4-3-5-7-9-21)16-14-24(15-17-34)33-30(35)29-25-18-22(31)10-12-27(25)36-28-13-11-23(32)19-26(28)29/h8,10-13,18-19,24,29H,2-7,9,14-17,20H2,1H3/p+1/b21-8+
• SMILES isoméricas: CC[N+]1(CCC(CC1)NC(=O)C2C3=C(C=CC(=C3)Cl)OC4=C2C=C(C=C4)Cl)C/C/5=C/CCCCCC5
• Peso molecular: 528.5
• Reaxy-Rn: 8959644
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8959644&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Benzopyrans
      • Subclass 1-benzopyrans
        • Level5 Dibenzopyrans
          • Level6 Xanthenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Dibenzopyrans
• Direct Parent: Xanthenes
• Alternative Parents: Diarylethers Piperidines Benzenoids Aryl chlorides Tetraalkylammonium salts Secondary carboxylic acid amides Oxacyclic compounds Azacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Amines Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Xanthene - Diaryl ether - Aryl chloride - Aryl halide - Piperidine - Benzenoid - Tetraalkylammonium salt - Quaternary ammonium salt - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Ether - Oxacycle - Azacycle - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Amine - Organic oxide - Carbonyl group - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Organic cation - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring.
• External Descriptors: Not available

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

Alvos associados (humanos)

CCR3 Tchem C-C chemokine receptor type 3 (1 Activities)

Discover Target: CCR3

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

CCR1 Tchem C-C chemokine receptor type 1 (1 Activities)

Discover Target: CCR1

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

CCR1 Tchem C-C chemokine receptor type 1 (1730 Activities)

Discover Target: CCR1

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

Mecanismos de ação

Propriedades químicas e físicas

• Peso molecular: 528.500 g/mol
• XLogP3: 7.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 527.223 Da
• Monoisotopic Mass: 527.223 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 36
• Formal Charge: 1
• Complexity: 755.000
• 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

Perguntas frequentes

How should this product be stored?

Store at room temperature.

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

The CAS Number is 765882-14-2, the molecular formula is C30H37Cl2N2O2?, and the molecular weight is 528.5 g/mol. InChIKey VQHKDCUXFKNNMT-ODCIPOBUSA-O.

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.