ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL47814
CHEMBL47814
Compound Name DIMETHYLPHENYLPIPERAZINIUM IODIDE
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H19IN2

Additional synonyms for CHEMBL47814 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [I-].C[N+]1(C)CCN(CC1)c2ccccc2
Standard InChI InChI=1S/C12H19N2.HI/c1-14(2)10-8-13(9-11-14)12-6-4-3-5-7-12 ...
Download InChI
Standard InChI Key XFZJGFIKQCCLGK-UHFFFAOYSA-M

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL47814

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
191.3 191.1543 1.58 1 3.24 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
1 0 0 2 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 2.06 -1.39 -1.39 1 14 0.61

Structural Alerts

There are 1 structural alerts for CHEMBL47814. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XFZJGFIKQCCLGK-UHFFFAOYSA-M
PubChem SID: 50106173 SID: 855648

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL47814



ACToR 54-77-3
ChEBI 4290
eMolecules 506081
FDA SRS X95H7DRX99
KEGG Ligand C07488
Mcule MCULE-2582183268
MolPort MolPort-003-932-290
NIH Clinical Collection SAM001246914
PubChem 5911
PubChem: Thomson Pharma 14923701
SureChEMBL SCHEMBL305083

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