Metabolite Etoperidone M9
- Name
- Etoperidone M9
- Description
- Not Available
- Structure
Structure for Etoperidone M9
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 425.91
Monoisotopic: 425.1829821 - Chemical Formula
- C19H28ClN5O4
- InChI Key
- XLZBPPUYYQIXPI-UHFFFAOYSA-N
- InChI
- InChI=1S/C19H28ClN5O4/c1-3-22-18(15(2)26)21-23(19(22)27)8-5-9-24(28)10-12-25(29,13-11-24)17-7-4-6-16(20)14-17/h4,6-7,14-15,26H,3,5,8-13H2,1-2H3
- IUPAC Name
- 4-(3-chlorophenyl)-1-{3-[4-ethyl-3-(1-hydroxyethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]propyl}piperazine-1,4-diium-1,4-bis(olate)
- SMILES
- CCN1C(=O)N(CCC[N+]2([O-])CC[N+]([O-])(CC2)C2=CC=CC(Cl)=C2)N=C1C(C)O
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 182.76836 predictedDeepCCS 1.0 (2019) [M+H]+ 185.12209 predictedDeepCCS 1.0 (2019) [M+Na]+ 191.03462 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0746 mg/mL ALOGPS logP 0.15 ALOGPS logP -2.3 Chemaxon logS -3.8 ALOGPS pKa (Strongest Acidic) 14.01 Chemaxon pKa (Strongest Basic) 2.61 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 102.26 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 121.13 m3·mol-1 Chemaxon Polarizability 44.34 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