Metabolite Ticlopidine S-oxide dimer
- Name
- Ticlopidine S-oxide dimer
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 559.57
Monoisotopic: 558.096924944 - Chemical Formula
- C28H28Cl2N2O2S2
- InChI Key
- YIQPCHDIFABADG-UHFFFAOYSA-N
- InChI
- InChI=1S/C28H28Cl2N2O2S2/c29-22-7-3-1-5-17(22)13-31-11-9-19-20(15-31)27-28-25(26(19)36(27)34)21-16-32(12-10-24(21)35(28)33)14-18-6-2-4-8-23(18)30/h1-8,25-28H,9-16H2
- IUPAC Name
- 5,14-bis[(2-chlorophenyl)methyl]-9lambda4,18lambda4-dithia-5,14-diazapentacyclo[9.6.1.0^{2,10}.0^{3,8}.0^{12,17}]octadeca-3(8),12(17)-diene-9,18-dione
- SMILES
- ClC1=C(CN2CCC3=C(C2)C2C(C4C5=C(CCN(CC6=C(Cl)C=CC=C6)C5)C2S4=O)S3=O)C=CC=C1
- Reactions
- Ticlopidine Ticlopidine S-oxide
- Ticlopidine S-oxide Ticlopidine S-oxide dimer
- Ticlopidine Ticlopidine S-oxide
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 213.68419 predictedDeepCCS 1.0 (2019) [M+H]+ 216.07976 predictedDeepCCS 1.0 (2019) [M+Na]+ 221.9923 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.176 mg/mL ALOGPS logP 3.15 ALOGPS logP 2.2 Chemaxon logS -3.5 ALOGPS pKa (Strongest Acidic) 15.28 Chemaxon pKa (Strongest Basic) 6.79 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 40.62 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 153.3 m3·mol-1 Chemaxon Polarizability 57.77 Å3 Chemaxon Number of Rings 7 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon