Metabolite Haloperidol pyridinium ion derivative
- Name
- Haloperidol pyridinium ion derivative
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 47Z7A2W953
- CAS number
- Not Available
- Weight
- Average: 354.825
Monoisotopic: 354.106095115 - Chemical Formula
- C21H18ClFNO
- InChI Key
- KAPIKUHBALFONG-UHFFFAOYSA-N
- InChI
- InChI=1S/C21H18ClFNO/c22-19-7-3-16(4-8-19)17-11-14-24(15-12-17)13-1-2-21(25)18-5-9-20(23)10-6-18/h3-12,14-15H,1-2,13H2/q+1
- IUPAC Name
- (4-{1-[4-(4-fluorophenyl)-4-oxobutyl]-1,4-dihydropyridin-4-ylidene}cyclohexa-2,5-dien-1-ylidene)-lambda3-chloranylium
- SMILES
- FC1=CC=C(C=C1)C(=O)CCCN1C=CC(C=C1)=C1C=CC(=[Cl+])C=C1
- Reactions
- Haloperidol Haloperidol 1,2,3,6-tetrahydropyridine
- Haloperidol 1,2,3,6-tetrahydropyridine Haloperidol pyridinium ion derivative
- Haloperidol Reduced haloperidol
- Reduced haloperidol Haloperidol reduced pyridinium ion derivative
- Haloperidol reduced pyridinium ion derivative Haloperidol pyridinium ion derivative
- Reduced haloperidol Haloperidol reduced pyridinium ion derivative
- Haloperidol Haloperidol 1,2,3,6-tetrahydropyridine
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00di-2932000000-144791f11f1ca9cf7bd4 - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 198.5373885 predictedDarkChem Lite v0.1.0 [M-H]- 198.5373885 predictedDarkChem Lite v0.1.0 [M-H]- 178.70723 predictedDeepCCS 1.0 (2019) [M-H]- 178.70723 predictedDeepCCS 1.0 (2019) [M+H]+ 198.2963885 predictedDarkChem Lite v0.1.0 [M+H]+ 198.2963885 predictedDarkChem Lite v0.1.0 [M+H]+ 180.5389 predictedDeepCCS 1.0 (2019) [M+H]+ 180.5389 predictedDeepCCS 1.0 (2019) [M+Na]+ 199.2018885 predictedDarkChem Lite v0.1.0 [M+Na]+ 199.2018885 predictedDarkChem Lite v0.1.0 [M+Na]+ 186.54272 predictedDeepCCS 1.0 (2019) [M+Na]+ 186.54272 predictedDeepCCS 1.0 (2019) - External Links
- BindingDB
- 50474703
- Predicted Properties
Property Value Source Water Solubility 0.00946 mg/mL ALOGPS logP 3.87 ALOGPS logP 3.9 Chemaxon logS -4.6 ALOGPS pKa (Strongest Acidic) 16.56 Chemaxon pKa (Strongest Basic) 5.93 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 20.31 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 105.69 m3·mol-1 Chemaxon Polarizability 38.07 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon