Metabolite Desethylamiodarone
- Name
- Desethylamiodarone
- Description
- Not Available
- Structure
- Synonyms
- DAMI / N-Deethylamiodarone / N-desethylamiodarone / N-Monodesethylamiodarone
- External IDs
- LB 33020
- UNII
- M31FU99E3Y
- CAS number
- 83409-32-9
- Weight
- Average: 617.2584
Monoisotopic: 616.992380511 - Chemical Formula
- C23H25I2NO3
- InChI Key
- VXOKDLACQICQFA-UHFFFAOYSA-N
- InChI
- InChI=1S/C23H25I2NO3/c1-3-5-9-20-21(16-8-6-7-10-19(16)29-20)22(27)15-13-17(24)23(18(25)14-15)28-12-11-26-4-2/h6-8,10,13-14,26H,3-5,9,11-12H2,1-2H3
- IUPAC Name
- {2-[4-(2-butyl-1-benzofuran-3-carbonyl)-2,6-diiodophenoxy]ethyl}(ethyl)amine
- SMILES
- CCCCC1=C(C(=O)C2=CC(I)=C(OCCNCC)C(I)=C2)C2=CC=CC=C2O1
- Reactions
- Amiodarone Desethylamiodarone
- Desethylamiodarone 3'-hydroxylamiodarone
- Amiodarone Desethylamiodarone
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 211.7095476 predictedDarkChem Lite v0.1.0 [M-H]- 215.85164 predictedDeepCCS 1.0 (2019) [M+H]+ 211.8330476 predictedDarkChem Lite v0.1.0 [M+H]+ 218.77693 predictedDeepCCS 1.0 (2019) [M+Na]+ 211.2942476 predictedDarkChem Lite v0.1.0 [M+Na]+ 227.30943 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060528
- ChemSpider
- 94581
- BindingDB
- 18958
- ChEBI
- 180711
- ChEMBL
- CHEMBL1600
- ZINC
- ZINC000014969354
- Predicted Properties
Property Value Source Water Solubility 0.00504 mg/mL ALOGPS logP 6.27 ALOGPS logP 6.9 Chemaxon logS -5.1 ALOGPS pKa (Strongest Basic) 9.49 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 51.47 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 135.01 m3·mol-1 Chemaxon Polarizability 53.08 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon