Metabolite N-bidesethylchloroquine

Name
N-bidesethylchloroquine
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 263.77
Monoisotopic: 263.1189253
Chemical Formula
C14H18ClN3
InChI Key
GYEDIFVVTRKXHP-SNVBAGLBSA-N
InChI
InChI=1S/C14H18ClN3/c1-10(3-2-7-16)18-13-6-8-17-14-9-11(15)4-5-12(13)14/h4-6,8-10H,2-3,7,16H2,1H3,(H,17,18)/t10-/m1/s1
IUPAC Name
(4R)-N4-(7-chloroquinolin-4-yl)pentane-1,4-diamine
SMILES
C[C@H](CCCN)NC1=C2C=CC(Cl)=CC2=NC=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03dj-0090000000-ad1297a7b97dff1241e4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9140000000-564dd33b49cec22e44c8
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0190000000-78c91f690e8482b56494
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-01q9-9040000000-9c02096283b773bebc58
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01t9-1920000000-695726caeccaed80e57e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-003r-7900000000-e8f2f49194df4fc29575
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-161.79774
predicted
DeepCCS 1.0 (2019)
[M+H]+164.15575
predicted
DeepCCS 1.0 (2019)
[M+Na]+170.2489
predicted
DeepCCS 1.0 (2019)
ZINC
ZINC000006036375
Predicted Properties
PropertyValueSource
Water Solubility0.0139 mg/mLALOGPS
logP3.52ALOGPS
logP2.4Chemaxon
logS-4.3ALOGPS
pKa (Strongest Basic)10.2Chemaxon
Physiological Charge2Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area50.94 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity76.86 m3·mol-1Chemaxon
Polarizability28.43 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon