Determine the necessary mass, volume, or concentration for preparing a solution.
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Moligand™ Moligand™ for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships Check lot-specific COA for exact specifications.
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(C(=O)[C@H]1CN(C)[C@H]2C(=C1)c1cccc3c1c(C2)c([nH]3)Br)CC |
|---|---|
| IUPAC Name | (6aR,9R)-5-bromo-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide |
| InChIKey | VKRAXSZEDRWLAG-SJKOYZFVSA-N |
| INCHI | 1S/C20H24BrN3O/c1-4-24(5-2)20(25)12-9-14-13-7-6-8-16-18(13)15(19(21)22-16)10-17(14)23(3)11-12/h6-9,12,17,22H,4-5,10-11H2,1-3H3/t12-,17-/m1/s1 |
| Isomeric SMILES | CCN(CC)C(=O)[C@H]1CN([C@@H]2CC3=C(NC4=CC=CC(=C34)C2=C1)Br)C |
| PubChem CID | 10171 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Alkaloids and derivatives |
| Class | Ergoline and derivatives |
| Subclass | Lysergic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Lysergic acids and derivatives |
| Alternative Parents | Indoloquinolines Benzoquinolines Pyrroloquinolines Quinoline-3-carboxamides 3-alkylindoles Isoindoles and derivatives Aralkylamines Benzenoids Aryl bromides Substituted pyrroles Tertiary carboxylic acid amides Heteroaromatic compounds Trialkylamines Amino acids and derivatives Azacyclic compounds Organopnictogen compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Lysergic acid or derivatives - Indoloquinoline - Benzoquinoline - Quinoline-3-carboxamide - Pyrroloquinoline - 3-alkylindole - Quinoline - Indole - Indole or derivatives - Isoindole or derivatives - Aralkylamine - Aryl bromide - Aryl halide - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Tertiary carboxylic acid amide - Amino acid or derivatives - Tertiary amine - Tertiary aliphatic amine - Carboxamide group - Carboxylic acid derivative - Organoheterocyclic compound - Azacycle - Organooxygen compound - Amine - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organobromide - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as lysergic acids and derivatives. These are alkaloids with a structure based on the lysergic acid skeleton. |
| External Descriptors | Not available |
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| Molecular Weight | 402.300 g/mol |
|---|---|
| XLogP3 | 4.000 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Exact Mass | 401.11 Da |
| Monoisotopic Mass | 401.11 Da |
| Topological Polar Surface Area | 39.300 Ų |
| Heavy Atom Count | 25 |
| Formal Charge | 0 |
| Complexity | 561.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 2 |
| 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 | 1 |
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