IMPPAT Phytochemical information: 
1-Ethylquinolinium iodide

1-Ethylquinolinium iodide
Summary

SMILES: CC[n+]1cccc2c1cccc2.[I-]
InChI: InChI=1S/C11H12N.HI/c1-2-12-9-5-7-10-6-3-4-8-11(10)12;/h3-9H,2H2,1H3;1H/q+1;/p-1
InChIKey: PMYUGMDDIBOXQM-UHFFFAOYSA-M
DeepSMILES: CC[n+]ccccc6cccc6.[I-]
Scaffold Graph/Node/Bond level: c1ccc2[nH+]cccc2c1
Scaffold Graph/Node level: C1CCC2NCCCC2C1
Scaffold Graph level: C1CCC2CCCCC2C1
Functional groups: c[n+](C)c; [I-]
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Quinolines and derivatives
Synonymous chemical names:
quinoline ethiodide
External chemical identifiers:
CID:CID_69446; SureChEMBL:SCHEMBL186988; MolPort-001-783-122
Chemical structure download


1-Ethylquinolinium iodide
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 285.13
Log P RDKit -0.85
Topological polar surface area (Å2) RDKit 3.88
Number of hydrogen bond acceptors RDKit 0
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 11
Number of heavy atoms RDKit 13
Number of heteroatoms RDKit 2
Number of nitrogen atoms RDKit 1
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 0
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 9
Number of sp3 hybridized carbon atoms RDKit 2
Shape complexity RDKit 0.18
Number of rotatable bonds RDKit 1
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 1
Number of aromatic heterocycles RDKit 1
Number of aromatic rings RDKit 2
Total number of rings RDKit 2
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 2


1-Ethylquinolinium iodide
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 1
Ghose rule RDKit Failed
Veber rule RDKit Good
Egan rule RDKit Good
GSK 4/400 rule RDKit Good
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.47


1-Ethylquinolinium iodide
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Very soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -10.08
Number of PAINS structural alerts SwissADME 1
Number of Brenk structural alerts SwissADME 2
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No