Metabolite N-Desmethyl promazine
- Name
- N-Desmethyl promazine
- Description
- Not Available
- Structure
Structure for N-Desmethyl promazine
- Synonyms
- Not Available
- UNII
- W2SJ5WR9AK
- CAS number
- Not Available
- Weight
- Average: 270.393
Monoisotopic: 270.119069276 - Chemical Formula
- C16H18N2S
- InChI Key
- WOCOVPRTRIBGFZ-UHFFFAOYSA-N
- InChI
- InChI=1S/C16H18N2S/c1-17-11-6-12-18-13-7-2-4-9-15(13)19-16-10-5-3-8-14(16)18/h2-5,7-10,17H,6,11-12H2,1H3
- IUPAC Name
- methyl[3-(10H-phenothiazin-10-yl)propyl]amine
- SMILES
- [H]C1=C([H])C2=C(C([H])=C1[H])N(C1=C(S2)C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C([H])([H])NC([H])([H])[H]
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 170.1384886 predictedDarkChem Lite v0.1.0 [M-H]- 169.8666886 predictedDarkChem Lite v0.1.0 [M-H]- 170.1384886 predictedDarkChem Lite v0.1.0 [M-H]- 169.8666886 predictedDarkChem Lite v0.1.0 [M-H]- 152.3896 predictedDeepCCS 1.0 (2019) [M-H]- 152.3896 predictedDeepCCS 1.0 (2019) [M+H]+ 170.8099886 predictedDarkChem Lite v0.1.0 [M+H]+ 170.2601886 predictedDarkChem Lite v0.1.0 [M+H]+ 170.8099886 predictedDarkChem Lite v0.1.0 [M+H]+ 170.2601886 predictedDarkChem Lite v0.1.0 [M+H]+ 154.7476 predictedDeepCCS 1.0 (2019) [M+H]+ 154.7476 predictedDeepCCS 1.0 (2019) [M+Na]+ 170.3300886 predictedDarkChem Lite v0.1.0 [M+Na]+ 170.4969886 predictedDarkChem Lite v0.1.0 [M+Na]+ 170.3300886 predictedDarkChem Lite v0.1.0 [M+Na]+ 170.4969886 predictedDarkChem Lite v0.1.0 [M+Na]+ 161.6328 predictedDeepCCS 1.0 (2019) [M+Na]+ 161.6328 predictedDeepCCS 1.0 (2019) - External Links
- ChEBI
- 187276
- Predicted Properties
Property Value Source Water Solubility 0.0229 mg/mL ALOGPS logP 4.28 ALOGPS logP 3.55 Chemaxon logS -4.1 ALOGPS pKa (Strongest Basic) 10.02 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 15.27 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 83.66 m3·mol-1 Chemaxon Polarizability 30.33 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