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

COA

Cas Number: 765882-14-2
Molecular Weight: 528.5
PubChem CID: 6918497

In stock

Item Number

J668986

Grouped product items
SKU	Size	Availability	Price	Qty
J668986-1mg	1mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$999.90
J668986-5mg	5mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$2,999.90

Basic Description

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

Taxonomic Classification

Taxonomy Tree

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

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	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
Description	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
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(Human)

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

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

IUPAC Name	2,7-dichloro-N-[1-[[(1E)-cycloocten-1-yl]methyl]-1-ethylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide
INCHI	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+
InChIKey	VQHKDCUXFKNNMT-ODCIPOBUSA-O
Smiles	CC[N+]1(CCC(CC1)NC(=O)C2C3=C(C=CC(=C3)Cl)OC4=C2C=C(C=C4)Cl)CC5=CCCCCCC5
Isomeric SMILES	CC[N+]1(CCC(CC1)NC(=O)C2C3=C(C=CC(=C3)Cl)OC4=C2C=C(C=C4)Cl)C/C/5=C/CCCCCC5
Molecular Weight	528.5
Reaxy-Rn	8959644
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8959644&ln=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	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 Å²
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

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