1-octadecanaminium, N, N-bis(2-hydroxyethyl-N-methyl chloride
General Information
| Mainterm | 1-octadecanaminium, N, N-bis(2-hydroxyethyl-N-methyl chloride |
| CAS Reg.No.(or other ID) | 3010-24-0 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 76375 |
| IUPAC Name | bis(2-hydroxyethyl)-methyl-octadecylazanium;chloride |
| InChI | InChI=1S/C23H50NO2.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(2,20-22-25)21-23-26;/h25-26H,3-23H2,1-2H3;1H/q+1;/p-1 |
| InChI Key | SUZSZZWHCFLFSP-UHFFFAOYSA-M |
| Canonical SMILES | CCCCCCCCCCCCCCCCCC[N+](C)(CCO)CCO.[Cl-] |
| Molecular Formula | C23H50ClNO2 |
| Wikipedia | chlorideN,N-bis(2-hydroxyethyl)-N-methyl-1-octadecanaminium |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 408.108 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 21 |
| Complexity | 265.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B 6 M 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 A A A A A A A A A A A A A A A A A H g A A C A A A C A D h g A Y C A A M A A g A A A A A A A A A A A A A A A A A A A A A I A A A C E A I A g A A E A A A A A A C Q A A E 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 | 40.5 |
| Monoisotopic Mass | 407.353 |
| Exact Mass | 407.353 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 27 |
| 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 | Organic nitrogen compounds |
| Class | Organonitrogen compounds |
| Subclass | Quaternary ammonium salts |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Tetraalkylammonium salts |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Tetraalkylammonium salt - 1,2-aminoalcohol - Alkanolamine - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organic chloride salt - Organic salt - Organic zwitterion - Primary alcohol - Organooxygen compound - Amine - Alcohol - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as tetraalkylammonium salts. These are organonitrogen compounds containing a quaternary ammonium substituted with four alkyl chains. |
From ClassyFire