UCL1848   Click here for help

GtoPdb Ligand ID: 2321

Synonyms: UCL-1848
Compound class: Synthetic organic
Comment: There is some ambiguity surrounding the exact stereochemistry of UCL1848. We have chosen to display the structure without specified stereochemistry, whilst ChEMBL show represent the structure with the entry CHEMBL1185552.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 2
Rotatable bonds 0
Topological polar surface area 31.82
Molecular weight 426.28
XLogP 8.21
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES C1CCNc2cc[n+](c3c2cccc3)CCCCC[n+]2ccc(NCC1)c1ccccc21
Isomeric SMILES C1CCNc2cc[n+](c3c2cccc3)CCCCC[n+]2ccc(NCC1)c1ccccc21
InChI InChI=1S/C28H32N4/c1-7-17-29-25-15-21-31(27-13-5-3-11-23(25)27)19-9-2-10-20-32-22-16-26(30-18-8-1)24-12-4-6-14-28(24)32/h3-6,11-16,21-22H,1-2,7-10,17-20H2/p+2
InChI Key IOXVWOJJNCBJBX-UHFFFAOYSA-P
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1$l^{5},7$l^{5},15,21-tetraazapentacyclo[20.6.2.2^{7,14}.0^{8,13}.0^{23,28}]dotriaconta-1(28),7,9,11,13,22,24,26,29,31-decaene-1,7-bis(ylium)
Synonyms Click here for help
UCL-1848
Database Links Click here for help
GtoPdb PubChem SID 135651296
PubChem CID 9811445
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