IMPPAT Phytochemical information: 
1-Dodecylpyridinium chloride

1-Dodecylpyridinium chloride
Summary

SMILES: CCCCCCCCCCCC[n+]1ccccc1.[Cl-]
InChI: InChI=1S/C17H30N.ClH/c1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17-18;/h11,13-14,16-17H,2-10,12,15H2,1H3;1H/q+1;/p-1
InChIKey: GKQHIYSTBXDYNQ-UHFFFAOYSA-M
DeepSMILES: CCCCCCCCCCCC[n+]ccccc6.[Cl-]
Scaffold Graph/Node/Bond level: c1cc[nH+]cc1
Scaffold Graph/Node level: C1CCNCC1
Scaffold Graph level: C1CCCCC1
Functional groups: [Cl-]; c[n+](C)c
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Pyridines and derivatives
ClassyFire Subclass: Pyridinium derivatives
Synonymous chemical names:
n-dodecylpyridinium chloride
External chemical identifiers:
CID:CID_7717; FDASRS:KJM5A6A3YL; SureChEMBL:SCHEMBL122151; MolPort-006-110-585
Chemical structure download


1-Dodecylpyridinium chloride
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 283.89
Log P RDKit 1.9
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 17
Number of heavy atoms RDKit 19
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 5
Number of sp3 hybridized carbon atoms RDKit 12
Shape complexity RDKit 0.71
Number of rotatable bonds RDKit 11
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 1
Number of aromatic rings RDKit 1
Total number of rings RDKit 1
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 1


1-Dodecylpyridinium chloride
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 0
Ghose rule RDKit Passed
Veber rule RDKit Bad
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 0.43


1-Dodecylpyridinium chloride
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Very soluble
Solubility class [Silicos-IT] SwissADME Poorly soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -7.84
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME Yes