Metabolite (S)-Nicotine delta-1',5'-iminium ion
- Name
- (S)-Nicotine delta-1',5'-iminium ion
- Description
- Not Available
- Structure
Structure for (S)-Nicotine delta-1',5'-iminium ion
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 161.227
Monoisotopic: 161.107324847 - Chemical Formula
- C10H13N2
- InChI Key
- GTQXYYYOJZZJHL-JTQLQIEISA-N
- InChI
- InChI=1S/C10H13N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6-8,10H,3,5H2,1H3/q+1/t10-/m0/s1
- IUPAC Name
- (2S)-1-methyl-2-(pyridin-3-yl)-3,4-dihydro-2H-pyrrol-1-ium
- SMILES
- [H]C1=[N+](C([H])([H])[H])[C@]([H])(C2=C([H])N=C([H])C([H])=C2[H])C([H])([H])C1([H])[H]
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 137.99837 predictedDeepCCS 1.0 (2019) [M+H]+ 140.07066 predictedDeepCCS 1.0 (2019) [M+Na]+ 145.98318 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 157594
- ChEMBL
- CHEMBL3126023
- ZINC
- ZINC000005159450
- Predicted Properties
Property Value Source Water Solubility 0.214 mg/mL ALOGPS logP -2 ALOGPS logP -2.9 Chemaxon logS -3 ALOGPS pKa (Strongest Basic) 4.46 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 15.9 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 59.8 m3·mol-1 Chemaxon Polarizability 18.12 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon