Metabolite C-dealkyl-dronedarone
- Name
- C-dealkyl-dronedarone
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 307.434
Monoisotopic: 307.214743798 - Chemical Formula
- C18H29NO3
- InChI Key
- SPPUXULYIUEQMC-UHFFFAOYSA-N
- InChI
- InChI=1S/C18H29NO3/c1-3-5-12-19(13-6-4-2)14-7-15-22-17-10-8-16(9-11-17)18(20)21/h8-11H,3-7,12-15H2,1-2H3,(H,20,21)
- IUPAC Name
- 4-[3-(dibutylamino)propoxy]benzoic acid
- SMILES
- CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(O)=O
- Reactions
- Dronedarone C-dealkyl-dronedarone
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 174.65001 predictedDeepCCS 1.0 (2019) [M+H]+ 177.00801 predictedDeepCCS 1.0 (2019) [M+Na]+ 183.41249 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 8444493
- ZINC
- ZINC000011962651
- Predicted Properties
Property Value Source Water Solubility 0.0486 mg/mL ALOGPS logP 4.64 ALOGPS logP 1.47 Chemaxon logS -3.8 ALOGPS pKa (Strongest Acidic) 4.36 Chemaxon pKa (Strongest Basic) 10.35 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 49.77 Å2 Chemaxon Rotatable Bond Count 12 Chemaxon Refractivity 90.41 m3·mol-1 Chemaxon Polarizability 37.21 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon