Metabolite Northiaden S-oxide
- Name
- Northiaden S-oxide
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 297.42
Monoisotopic: 297.11873541 - Chemical Formula
- C18H19NOS
- InChI Key
- XBXURVRTJAZSCN-MHWRWJLKSA-N
- InChI
- InChI=1S/C18H19NOS/c1-19-12-6-10-16-15-8-3-2-7-14(15)13-21(20)18-11-5-4-9-17(16)18/h2-5,7-11,19H,6,12-13H2,1H3/b16-10+
- IUPAC Name
- (2E)-2-[3-(methylamino)propylidene]-9lambda4-thiatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-9-one
- SMILES
- CNCC\C=C1/C2=CC=CC=C2CS(=O)C2=CC=CC=C12
- Reactions
- Dosulepin Northiaden
- Northiaden Northiaden S-oxide
- Dosulepin Northiaden
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 171.61794 predictedDeepCCS 1.0 (2019) [M+H]+ 173.97594 predictedDeepCCS 1.0 (2019) [M+Na]+ 180.06908 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 5007306
- Predicted Properties
Property Value Source Water Solubility 0.051 mg/mL ALOGPS logP 2.42 ALOGPS logP 2.5 Chemaxon logS -3.8 ALOGPS pKa (Strongest Acidic) 19.48 Chemaxon pKa (Strongest Basic) 10.37 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 29.1 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 100.82 m3·mol-1 Chemaxon Polarizability 33.49 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