Metabolite clomipramine N-oxide
- Name
- clomipramine N-oxide
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 2HU39OEA67
- CAS number
- Not Available
- Weight
- Average: 330.852
Monoisotopic: 330.149891075 - Chemical Formula
- C19H23ClN2O
- InChI Key
- ARNOTLDVJSFYBP-UHFFFAOYSA-N
- InChI
- InChI=1S/C19H23ClN2O/c1-22(2,23)13-5-12-21-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)21/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3
- IUPAC Name
- 3-{14-chloro-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl}-N,N-dimethylpropanamine oxide
- SMILES
- CN(C)(=O)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2
- Reactions
- Clomipramine clomipramine N-oxide
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0006-2092000000-0b9516b1f7c51439dce5 - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 179.6183042 predictedDarkChem Lite v0.1.0 [M-H]- 165.59123 predictedDeepCCS 1.0 (2019) [M+H]+ 180.2498042 predictedDarkChem Lite v0.1.0 [M+H]+ 167.94923 predictedDeepCCS 1.0 (2019) [M+Na]+ 179.7062042 predictedDarkChem Lite v0.1.0 [M+Na]+ 174.04237 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060577
- ChemSpider
- 22546797
- ChEBI
- 169877
- ZINC
- ZINC000022055046
- Predicted Properties
Property Value Source Water Solubility 0.00129 mg/mL ALOGPS logP 1.79 ALOGPS logP 3.76 Chemaxon logS -5.4 ALOGPS pKa (Strongest Basic) 4.12 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 30.12 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 97.46 m3·mol-1 Chemaxon Polarizability 36.86 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon