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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL268697
CHEMBL268697
Compound Name HEMICHOLINIUM-3
ChEMBL Synonyms HC-3 | hemicholinium-3 | [11C]Hemicholinium-3
Max Phase 0
Trade Names
Molecular Formula C24H34N2O4

Additional synonyms for CHEMBL268697 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[N+]1(C)CCOC(O)(C1)c2ccc(cc2)c3ccc(cc3)C4(O)C[N+](C)(C)CCO4
Standard InChI InChI=1S/C24H34N2O4/c1-25(2)13-15-29-23(27,17-25)21-9-5-19(6 ...
Download InChI
Standard InChI Key JIWUESGGKYLPPG-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL268697

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
414.5 414.2519 -0.56 3 58.92 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 6 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.45 - -1.23 -1.21 2 30 0.66

Structural Alerts

There are 2 structural alerts for CHEMBL268697. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JIWUESGGKYLPPG-UHFFFAOYSA-N
PubChem SID: 26756595 SID: 90341031
Wikipedia Hemicholinium-3

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL268697



ACToR 16478-59-4
BindingDB 85206
ChEBI 94343
Guide to Pharmacology 4494
IBM Patent System D94F0CAD179DD77F9B52315B7B9DC6F8
LINCS LSM-4994
Nikkaji J245.602H
NMRShiftDB 20208100
PubChem 3585
SureChEMBL SCHEMBL12638596

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/JIWUESGGKYLPPG-UHFFFAOYSA-N spacer
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