for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
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SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | CCN(CCCl)C1=CC(=C(C=C1)C=CC2=[N+](C3=CC=CC=C3C2(C)C)C)C.[Cl-] |
|---|---|
| IUPAC Name | N-(2-chloroethyl)-N-ethyl-3-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline;chloride |
| InChIKey | JQZWHMOVSQRYRN-UHFFFAOYSA-M |
| INCHI | 1S/C24H30ClN2.ClH/c1-6-27(16-15-25)20-13-11-19(18(2)17-20)12-14-23-24(3,4)21-9-7-8-10-22(21)26(23)5;/h7-14,17H,6,15-16H2,1-5H3;1H/q+1;/p-1 |
| Isomeric SMILES | CCN(CCCl)C1=CC(=C(C=C1)/C=C/C2=[N+](C3=CC=CC=C3C2(C)C)C)C.[Cl-] |
| PubChem CID | 6538422 |
| Molecular Weight | 417.41 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Indoles and derivatives |
| Subclass | Indoles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | 3-alkylindoles |
| Alternative Parents | Styrenes Dialkylarylamines Aniline and substituted anilines Aminotoluenes Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organopnictogen compounds Organochlorides Organic chloride salts Hydrocarbon derivatives Alkyl chlorides |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | 3-alkylindole - Aminotoluene - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Styrene - Toluene - Benzenoid - Monocyclic benzene moiety - Tertiary amine - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organic chloride salt - Organic salt - Organonitrogen compound - Organochloride - Organohalogen compound - Amine - Alkyl halide - Alkyl chloride - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as 3-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 3-position. |
| External Descriptors | Not available |
| Molecular Weight | 417.400 g/mol |
|---|---|
| XLogP3 | |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 6 |
| Exact Mass | 416.179 Da |
| Monoisotopic Mass | 416.179 Da |
| Topological Polar Surface Area | 6.300 Ų |
| Heavy Atom Count | 28 |
| Formal Charge | 0 |
| Complexity | 565.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 1 |
| Covalently-Bonded Unit Count | 2 |
F2419107