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
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0a4i-9000031000-c61fb1c3ee3bfb39d746
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-2000049000-5660de9a2f8af19e0dd3
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00xs-9000165000-084ed615b6ac3b049250
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0000009000-e64bfd01f45320051ae2
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-016r-1400595000-4419a2c281f8e0d7b8cf
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-05fv-9000110000-2777857dab326ee28924
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0900030000-3105b534d10e0ed08565
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-211.7095476
predicted
DarkChem Lite v0.1.0
[M-H]-215.85164
predicted
DeepCCS 1.0 (2019)
[M+H]+211.8330476
predicted
DarkChem Lite v0.1.0
[M+H]+218.77693
predicted
DeepCCS 1.0 (2019)
[M+Na]+211.2942476
predicted
DarkChem Lite v0.1.0
[M+Na]+227.30943
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0060528
ChemSpider
94581
BindingDB
18958
ChEBI
180711
ChEMBL
CHEMBL1600
ZINC
ZINC000014969354
Predicted Properties
PropertyValueSource
Water Solubility0.00504 mg/mLALOGPS
logP6.27ALOGPS
logP6.9Chemaxon
logS-5.1ALOGPS
pKa (Strongest Basic)9.49Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area51.47 Å2Chemaxon
Rotatable Bond Count10Chemaxon
Refractivity135.01 m3·mol-1Chemaxon
Polarizability53.08 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon