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Chemical structure of J 113863

GC14554

J 113863

Also known as 2,7-dichloro-N-[1-(cycloocten-1-ylmethyl)-1-ethylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide iodide

chemokine receptor 1 (CCR1) antagonist

ChemicalCAS353791-85-2MW655.44FormulaC30H37Cl2IN2O2
CAS number
353791-85-2
Molecular weight
655.44
Formula
C30H37Cl2IN2O2
Solubility
＜65·54mg/ml in DMSO; ＜32·77mg/ml in ethanol
InChIKey
FOAFBMYSXIGAOX-UHFFFAOYSA-N
Catalogue number
GC14554
Brand
GLPBIO
Computed properties PubChem CID 70296607 · TPSA 38.3 Ų · H-bond donors 1 · H-bond acceptors 3
TPSA
38.3 Ų
H-bond donors
1
H-bond acceptors
3
Rotatable bonds
5
Heavy atoms
37

SMILES CC[N+]1(CCC(CC1)NC(=O)C2C3=C(C=CC(=C3)Cl)OC4=C2C=C(C=C4)Cl)CC5=CCCCCCC5.[I-]

Computed descriptors from PubChem (CID 70296607), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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