Metabolite Nicotine imine
- Name
- Nicotine imine
- Description
- Not Available
- Structure
Structure for Nicotine imine
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 161.2236
Monoisotopic: 161.107873426 - Chemical Formula
- C10H13N2
- InChI Key
- GTQXYYYOJZZJHL-UHFFFAOYSA-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
- IUPAC Name
- 1-methyl-2-(pyridin-3-yl)-3,4-dihydro-2H-pyrrol-1-ium
- SMILES
- C[N+]1=CCCC1C1=CC=CN=C1
- Reactions
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0ge9-3900000000-031e674b4f7ade3be8ee - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 137.8053959 predictedDarkChem Lite v0.1.0 [M-H]- 131.85774 predictedDeepCCS 1.0 (2019) [M+H]+ 138.4127959 predictedDarkChem Lite v0.1.0 [M+H]+ 134.60417 predictedDeepCCS 1.0 (2019) [M+Na]+ 137.8566959 predictedDarkChem Lite v0.1.0 [M+Na]+ 143.2849 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0001010
- ChemSpider
- 418
- ChEBI
- 173425
- 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 18.14 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