Metabolite Haloperidol reduced pyridinium ion derivative
- Name
- Haloperidol reduced pyridinium ion derivative
- Description
- Not Available
- Structure
Structure for Haloperidol reduced pyridinium ion derivative
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 356.841
Monoisotopic: 356.121745179 - Chemical Formula
- C21H20ClFNO
- InChI Key
- CESYFZMRVQIRNB-UHFFFAOYSA-N
- InChI
- InChI=1S/C21H20ClFNO/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/h3-12,14-15,21,25H,1-2,13H2/q+1
- IUPAC Name
- 4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-hydroxybutyl]pyridin-1-ium
- SMILES
- OC(CCC[N+]1=CC=C(C=C1)C1=CC=C(Cl)C=C1)C1=CC=C(F)C=C1
- Reactions
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00dr-3975000000-ce57c15be9517f97133c - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 185.84047 predictedDeepCCS 1.0 (2019) [M+H]+ 188.44254 predictedDeepCCS 1.0 (2019) [M+Na]+ 195.6037 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 154921
- Predicted Properties
Property Value Source Water Solubility 5.24e-05 mg/mL ALOGPS logP 0.31 ALOGPS logP 0.88 Chemaxon logS -6.9 ALOGPS pKa (Strongest Acidic) 14.43 Chemaxon pKa (Strongest Basic) -3 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 24.11 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 100.3 m3·mol-1 Chemaxon Polarizability 38.02 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 Yes Chemaxon