CETYLPYRIDINIUM CHLORIDE
General Information
| Mainterm | CETYLPYRIDINIUM CHLORIDE |
| CAS Reg.No.(or other ID) | 123-03-5 |
| Regnum |
173.375 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 31239 |
| IUPAC Name | 1-hexadecylpyridin-1-ium;chloride |
| InChI | InChI=1S/C21H38N.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;/h15,17-18,20-21H,2-14,16,19H2,1H3;1H/q+1;/p-1 |
| InChI Key | YMKDRGPMQRFJGP-UHFFFAOYSA-M |
| Canonical SMILES | CCCCCCCCCCCCCCCC[N+]1=CC=CC=C1.[Cl-] |
| Molecular Formula | C21H38ClN |
| Wikipedia | cetylpyridinium chloride anhydrous |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 339.992 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 15 |
| Complexity | 208.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B 6 A A A E A A A A A A A A A A A A A A A A A A A A A A A s A A A A A A A A A A A B g A A A H A A A A A A A C A D B E g Q + g J M M E A C g A D B n R A C C g C A x A i A I 2 C A 4 Z J g I I O L A k Z G E I A h g g A D I y A c Q g I A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 3.9 |
| Monoisotopic Mass | 339.269 |
| Exact Mass | 339.269 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 2 |
From Pubchem
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Pyridines and derivatives |
| Subclass | Pyridinium derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Pyridinium derivatives |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Pyridinium - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organic chloride salt - Organic salt - Organonitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as pyridinium derivatives. These are compounds containing a pyridinium ring, which is the cationic form of pyridine. |
From ClassyFire