Metabolite diethylcarbamazine N-oxide

Name
diethylcarbamazine N-oxide
Description
Not Available
Structure
Synonyms
Not Available
UNII
7423SR3XWV
CAS number
Not Available
Weight
Average: 215.2926
Monoisotopic: 215.163376931
Chemical Formula
C10H21N3O2
InChI Key
KAJAFGMERLXELG-UHFFFAOYSA-N
InChI
InChI=1S/C10H21N3O2/c1-4-11(5-2)10(14)12-6-8-13(3,15)9-7-12/h4-9H2,1-3H3
IUPAC Name
4-(diethylcarbamoyl)-1-methylpiperazin-1-ium-1-olate
SMILES
CCN(CC)C(=O)N1CC[N+](C)([O-])CC1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0gdl-7910000000-b3413f2c9636884d548a
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-158.1987909
predicted
DarkChem Lite v0.1.0
[M-H]-157.8375909
predicted
DarkChem Lite v0.1.0
[M-H]-136.98163
predicted
DeepCCS 1.0 (2019)
[M+H]+158.7155909
predicted
DarkChem Lite v0.1.0
[M+H]+158.2926909
predicted
DarkChem Lite v0.1.0
[M+H]+139.34297
predicted
DeepCCS 1.0 (2019)
[M+Na]+158.2754909
predicted
DarkChem Lite v0.1.0
[M+Na]+157.9949909
predicted
DarkChem Lite v0.1.0
[M+Na]+145.47675
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0060817
ChemSpider
142138
ChEBI
186646
ZINC
ZINC000005845717
Predicted Properties
PropertyValueSource
Water Solubility113.0 mg/mLALOGPS
logP-1.4ALOGPS
logP-1Chemaxon
logS-0.28ALOGPS
pKa (Strongest Basic)3.91Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area46.61 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity60.32 m3·mol-1Chemaxon
Polarizability23.68 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon