| Canonical Smiles | CC[N+](CC)(CCOC1=CC=C(C=C1)CC(C)(C)CC(C)C)CC2=CC=CC=C2.[Cl-] |
|---|---|
| IUPAC Name | benzyl-diethyl-[2-[4-(2,2,4-trimethylpentyl)phenoxy]ethyl]azanium;chloride |
| InChIKey | QJHSDBWTZFWIGQ-UHFFFAOYSA-M |
| INCHI | 1S/C27H42NO.ClH/c1-7-28(8-2,22-25-12-10-9-11-13-25)18-19-29-26-16-14-24(15-17-26)21-27(5,6)20-23(3)4;/h9-17,23H,7-8,18-22H2,1-6H3;1H/q+1;/p-1 |
| Isomeric SMILES | CC[N+](CC)(CCOC1=CC=C(C=C1)CC(C)(C)CC(C)C)CC2=CC=CC=C2.[Cl-] |
| PubChem CID | 9824093 |
| Molecular Weight | 432.08 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Phenylpropanes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylpropanes |
| Alternative Parents | Phenylmethylamines Phenoxy compounds Phenol ethers Benzylamines Cholines Aralkylamines Alkyl aryl ethers Tetraalkylammonium salts Organic zwitterions Organic chloride salts Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Phenylpropane - Phenoxy compound - Benzylamine - Phenol ether - Phenylmethylamine - Alkyl aryl ether - Choline - Aralkylamine - Tetraalkylammonium salt - Quaternary ammonium salt - Ether - Organic salt - Organic chloride salt - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Amine - Organic zwitterion - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. |
| External Descriptors | Not available |
| Molecular Weight | 432.100 g/mol |
|---|---|
| XLogP3 | |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 12 |
| Exact Mass | 431.295 Da |
| Monoisotopic Mass | 431.295 Da |
| Topological Polar Surface Area | 9.200 Ų |
| Heavy Atom Count | 30 |
| Formal Charge | 0 |
| Complexity | 426.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 2 |
