BENZYLTRIMETHYLAMMONIUM CHLORIDE
General Information
| Mainterm | BENZYLTRIMETHYLAMMONIUM CHLORIDE |
| CAS Reg.No.(or other ID) | 56-93-9 |
| Regnum |
177.2420 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5963 |
| IUPAC Name | benzyl(trimethyl)azanium;chloride |
| InChI | InChI=1S/C10H16N.ClH/c1-11(2,3)9-10-7-5-4-6-8-10;/h4-8H,9H2,1-3H3;1H/q+1;/p-1 |
| InChI Key | KXHPPCXNWTUNSB-UHFFFAOYSA-M |
| Canonical SMILES | C[N+](C)(C)CC1=CC=CC=C1.[Cl-] |
| Molecular Formula | C10H16ClN |
| Wikipedia | benzyltrimethylammonium chloride |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 185.695 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 2 |
| Complexity | 107.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B y 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 w A A A A A A A A A A A B A A A A H A A A A A A A D A D B G A Q y A I M A A A C A A i B C A A C C A A A g A A A I i A A I B I g I I C K A k R G E I A h g g A A I i A c Q g A A O 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 | 0.0 |
| Monoisotopic Mass | 185.097 |
| Exact Mass | 185.097 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| 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 | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Alkyldimethylbenzylammonium halides |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Alkyldimethylbenzylammonium chlorides |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Alkyldimethylbenzylammonium chloride - Phenylmethylamine - Benzylamine - Aralkylamine - Tetraalkylammonium salt - Quaternary ammonium salt - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organic chloride salt - Organic salt - Organonitrogen compound - Amine - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as alkyldimethylbenzylammonium chlorides. These are organic compounds consisting of a quaternary ammonium group substituted with a benzyl group, two methyl groups as well as an alkyl chain. These compounds also contain a chlorine ion and have the general structure R1[N+](CH3)(CH3)R2.[Cl-], where R1 = benzyl group and R2 = alkyl chain. |
From ClassyFire