Metabolite Etoperidone M6
- Name
- Etoperidone M6
- Description
- Not Available
- Structure
Structure for Etoperidone M6
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 409.92
Monoisotopic: 409.1880675 - Chemical Formula
- C19H28ClN5O3
- InChI Key
- HGEQAFDIHFEFOE-UHFFFAOYSA-N
- InChI
- InChI=1S/C19H28ClN5O3/c1-3-18-21-23(19(26)22(18)4-2)9-6-10-24(27)11-13-25(28,14-12-24)17-8-5-7-16(20)15-17/h5,7-8,15H,3-4,6,9-14H2,1-2H3
- IUPAC Name
- 4-(3-chlorophenyl)-1-[3-(3,4-diethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)propyl]piperazine-1,4-diium-1,4-bis(olate)
- SMILES
- CCN1C(CC)=NN(CCC[N+]2([O-])CC[N+]([O-])(CC2)C2=CC=CC(Cl)=C2)C1=O
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 180.75682 predictedDeepCCS 1.0 (2019) [M+H]+ 183.15248 predictedDeepCCS 1.0 (2019) [M+Na]+ 189.06502 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0462 mg/mL ALOGPS logP 0.83 ALOGPS logP -1.3 Chemaxon logS -4 ALOGPS pKa (Strongest Basic) 2.61 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 82.03 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 119.56 m3·mol-1 Chemaxon Polarizability 43.38 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon