Metabolite Benzydamine N-oxide
- Name
- Benzydamine N-oxide
- Description
- Not Available
- Structure
Structure for Benzydamine N-oxide
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 325.412
Monoisotopic: 325.179026993 - Chemical Formula
- C19H23N3O2
- InChI Key
- VHKKEFPZHPEYJK-UHFFFAOYSA-N
- InChI
- InChI=1S/C19H23N3O2/c1-22(2,23)13-8-14-24-19-17-11-6-7-12-18(17)21(20-19)15-16-9-4-3-5-10-16/h3-7,9-12H,8,13-15H2,1-2H3
- IUPAC Name
- 3-[(1-benzyl-1H-indazol-3-yl)oxy]-N,N-dimethylpropanamine oxide
- SMILES
- C[N+](C)([O-])CCCOC1=NN(CC2=CC=CC=C2)C2=CC=CC=C12
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 189.4277823 predictedDarkChem Lite v0.1.0 [M-H]- 160.90804 predictedDeepCCS 1.0 (2019) [M+H]+ 189.2486823 predictedDarkChem Lite v0.1.0 [M+H]+ 163.26793 predictedDeepCCS 1.0 (2019) [M+Na]+ 189.2479823 predictedDarkChem Lite v0.1.0 [M+Na]+ 169.86197 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 58918
- ZINC
- ZINC000002020082
- Predicted Properties
Property Value Source Water Solubility 0.00535 mg/mL ALOGPS logP 1.29 ALOGPS logP 2.54 Chemaxon logS -4.8 ALOGPS pKa (Strongest Basic) 4.45 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 50.11 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 107.61 m3·mol-1 Chemaxon Polarizability 36.34 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon