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
- Diethylcarbamazine diethylcarbamazine N-oxide
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0gdl-7910000000-b3413f2c9636884d548a - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 158.1987909 predictedDarkChem Lite v0.1.0 [M-H]- 157.8375909 predictedDarkChem Lite v0.1.0 [M-H]- 136.98163 predictedDeepCCS 1.0 (2019) [M+H]+ 158.7155909 predictedDarkChem Lite v0.1.0 [M+H]+ 158.2926909 predictedDarkChem Lite v0.1.0 [M+H]+ 139.34297 predictedDeepCCS 1.0 (2019) [M+Na]+ 158.2754909 predictedDarkChem Lite v0.1.0 [M+Na]+ 157.9949909 predictedDarkChem Lite v0.1.0 [M+Na]+ 145.47675 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060817
- ChemSpider
- 142138
- ChEBI
- 186646
- ZINC
- ZINC000005845717
- Predicted Properties
Property Value Source Water Solubility 113.0 mg/mL ALOGPS logP -1.4 ALOGPS logP -1 Chemaxon logS -0.28 ALOGPS pKa (Strongest Basic) 3.91 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 46.61 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 60.32 m3·mol-1 Chemaxon Polarizability 23.68 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon