N-Methylpyridinium
PubChem CID: 13597
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| Compound Synonyms | N-Methylpyridinium, 1-Methylpyridinium, 1-methylpyridin-1-ium, 694-56-4, CHEMBL302326, CHEBI:15761, 1-Methyl-Pyridinium, DTXSID70989212, PQBAWAQIRZIWIV-UHFFFAOYSA-N, BDBM50147102, NSC807082, AKOS030239191, NSC-807082, NS00004361, C02724, AF-960/00443054, Q6824050, InChI=1/C6H8N/c1-7-5-3-2-4-6-7/h2-6H,1H3/q+ |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 3.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Pyridine alkaloids |
| Deep Smiles | C[n+]ccccc6 |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Pyridines and derivatives |
| Scaffold Graph Node Level | C1CCNCC1 |
| Classyfire Subclass | Methylpyridines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 46.1 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-methylpyridin-1-ium |
| Class | Pyridines and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.5 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Methylpyridines |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H8N+ |
| Scaffold Graph Node Bond Level | c1cc[nH+]cc1 |
| Inchi Key | PQBAWAQIRZIWIV-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 1-Methylpyridinium, 1-Methylpyridinium iodide, 1-Methylpyridinium dibromoiodate (1-), 1-Methylpyridinium chloride, 1-Methylpyridinium mu-iodotetraiododimercurate (1-), n-methylpyridine |
| Esol Class | Highly soluble |
| Functional Groups | c[n+](c)C |
| Compound Name | N-Methylpyridinium |
| Kingdom | Organic compounds |
| Exact Mass | 94.0657 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 94.0657 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 94.13 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C6H8N/c1-7-5-3-2-4-6-7/h2-6H,1H3/q+1 |
| Smiles | C[N+]1=CC=CC=C1 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | N-methylpyridinium compounds |
| Np Classifier Superclass | Nicotinic acid alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Atropa Belladonna (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075