Metabolite mono-isopropyl-disopyramide
- Name
- mono-isopropyl-disopyramide
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- T4H9FLX72T
- CAS number
- Not Available
- Weight
- Average: 297.3947
Monoisotopic: 297.184112373 - Chemical Formula
- C18H23N3O
- InChI Key
- UWNSWIXIVDMCHZ-UHFFFAOYSA-N
- InChI
- InChI=1S/C18H23N3O/c1-14(2)20-13-11-18(17(19)22,15-8-4-3-5-9-15)16-10-6-7-12-21-16/h3-10,12,14,20H,11,13H2,1-2H3,(H2,19,22)
- IUPAC Name
- 2-phenyl-4-[(propan-2-yl)amino]-2-(pyridin-2-yl)butanimidic acid
- SMILES
- CC(C)NCCC(C(O)=N)(C1=CC=CC=C1)C1=CC=CC=N1
- Reactions
- Disopyramide mono-isopropyl-disopyramide
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 184.6653492 predictedDarkChem Lite v0.1.0 [M-H]- 172.36575 predictedDeepCCS 1.0 (2019) [M+H]+ 185.0619492 predictedDarkChem Lite v0.1.0 [M+H]+ 174.72375 predictedDeepCCS 1.0 (2019) [M+Na]+ 184.6050492 predictedDarkChem Lite v0.1.0 [M+Na]+ 180.81688 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0061024
- ChemSpider
- 96996
- ChEBI
- 174148
- ChEMBL
- CHEMBL1307
- Predicted Properties
Property Value Source Water Solubility 0.0385 mg/mL ALOGPS logP 2.16 ALOGPS logP 0.44 Chemaxon logS -3.9 ALOGPS pKa (Strongest Acidic) -3 Chemaxon pKa (Strongest Basic) 12.92 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 69 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 109.39 m3·mol-1 Chemaxon Polarizability 33.55 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon