Metabolite Thienodihydropyridinium
- Name
- Thienodihydropyridinium
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 7NM3ZWM7W3
- CAS number
- Not Available
- Weight
- Average: 262.778
Monoisotopic: 262.045722818 - Chemical Formula
- C14H13ClNS
- InChI Key
- RLTCLQFOWWSHJX-UHFFFAOYSA-N
- InChI
- InChI=1S/C14H13ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8,10H,5,7,9H2/q+1
- IUPAC Name
- 5-[(2-chlorophenyl)methyl]-5H,6H,7H-1lambda4-thieno[3,2-c]pyridin-1-ylium
- SMILES
- ClC1=CC=CC=C1CN1CCC2=[S+]C=CC2=C1
- Reactions
- Ticlopidine Thienodihydropyridinium
- Thienodihydropyridinium Thienopyridinium
- Thienodihydropyridinium Ticlopidine lactam analog (M8)
- Ticlopidine Thienodihydropyridinium
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0adi-3940000000-b10cb2e76fa49121e6c9 - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 159.8284893 predictedDarkChem Lite v0.1.0 [M-H]- 156.97899 predictedDeepCCS 1.0 (2019) [M+H]+ 161.7240893 predictedDarkChem Lite v0.1.0 [M+H]+ 159.37456 predictedDeepCCS 1.0 (2019) [M+Na]+ 160.5206893 predictedDarkChem Lite v0.1.0 [M+Na]+ 165.38249 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0013924
- ChemSpider
- 30776726
- ChEBI
- 196095
- ChEMBL
- CHEMBL3526247
- ZINC
- ZINC000065739349
- Predicted Properties
Property Value Source Water Solubility 0.436 mg/mL ALOGPS logP 3.59 ALOGPS logP 1.7 Chemaxon logS -2.8 ALOGPS pKa (Strongest Basic) -1.4 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 3.24 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 74.93 m3·mol-1 Chemaxon Polarizability 27.65 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