Metabolite N-Methylnicotinium
- Name
- N-Methylnicotinium
- Description
- Not Available
- Structure
Structure for N-Methylnicotinium
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 177.2661
Monoisotopic: 177.139173554 - Chemical Formula
- C11H17N2
- InChI Key
- HIOROZIUERMMRQ-UHFFFAOYSA-N
- InChI
- InChI=1S/C11H17N2/c1-12-7-3-5-10(9-12)11-6-4-8-13(11)2/h3,5,7,9,11H,4,6,8H2,1-2H3/q+1
- IUPAC Name
- 1-methyl-3-(1-methylpyrrolidin-2-yl)pyridin-1-ium
- SMILES
- CN1CCCC1C1=CC=C[N+](C)=C1
- Reactions
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-02e9-4900000000-441a5276fdcefad0a102 - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 145.0055074 predictedDarkChem Lite v0.1.0 [M-H]- 133.17096 predictedDeepCCS 1.0 (2019) [M+H]+ 146.5149074 predictedDarkChem Lite v0.1.0 [M+H]+ 136.80106 predictedDeepCCS 1.0 (2019) [M+Na]+ 145.9283074 predictedDarkChem Lite v0.1.0 [M+Na]+ 146.48717 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0001009
- ChemSpider
- 417
- Predicted Properties
Property Value Source Water Solubility 0.142 mg/mL ALOGPS logP -3 ALOGPS logP -2.8 Chemaxon logS -3.2 ALOGPS pKa (Strongest Basic) 7.75 Chemaxon Physiological Charge 2 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 7.12 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 55.81 m3·mol-1 Chemaxon Polarizability 21.16 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