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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3307114
CHEMBL3307114
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H18N+

Additional synonyms for CHEMBL3307114 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C(c1ccccc1)[N+]2(Cc3ccccc3)CC2
Standard InChI InChI=1S/C16H18N/c1-3-7-15(8-4-1)13-17(11-12-17)14-16-9-5-2- ...
Download InChI
Standard InChI Key TYCJDNJDUCYCCH-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL3307114

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
224.3 224.1434 3.22 4 0 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
0 0 0 1 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - .4 .4 2 17 0.55

Structural Alerts

There are 12 structural alerts for CHEMBL3307114. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:TYCJDNJDUCYCCH-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3307114



PubChem 21938343
SureChEMBL SCHEMBL1017459
ZINC ZINC000115042435

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