Compound Identification
SMILES
[I-].C[N+](C)(C)CCOC(=O)C(C1=CC=CC=C1)C1(O)CCCC1
InChIKey
InChIKey=XTYPKXUALIKLCI-UHFFFAOYSA-M
Formula
C18H28INO3
Mass
433.33
Taxonomic Classification
Taxonomy Tree
-
Kingdom
Organic compounds
-
Superclass
Organic nitrogen compounds
-
Class
Organonitrogen compounds
-
Subclass
Quaternary ammonium salts
-
Level 5
Cholines
- Level 6 Acyl cholines
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Level 5
Cholines
-
Subclass
Quaternary ammonium salts
-
Class
Organonitrogen compounds
-
Superclass
Organic nitrogen compounds
Kingdom
Organic compounds
Superclass
Organic nitrogen compounds
Class
Organonitrogen compounds
Subclass
Quaternary ammonium salts
Intermediate Tree Nodes
Cholines
Direct Parent
Acyl cholines
Alternative Parents
Cyclopentanols Benzene and substituted derivatives Tetraalkylammonium salts Tertiary alcohols Cyclic alcohols and derivatives Carboxylic acid esters Monocarboxylic acids and derivatives Organopnictogen compounds Organic zwitterions Organic oxides Organic iodide salts Hydrocarbon derivatives Carbonyl compounds Amines
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Acyl choline - Monocyclic benzene moiety - Cyclopentanol - Benzenoid - Tetraalkylammonium salt - Cyclic alcohol - Tertiary alcohol - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxygen compound - Organooxygen compound - Organic zwitterion - Organic salt - Organic iodide salt - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organopnictogen compound - Amine - Alcohol - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as acyl cholines. These are acylated derivatives of choline. Choline or 2-Hydroxy-N,N,N-trimethylethanaminium is a quaternary ammonium salt with the chemical formula (CH3)3N+(CH2)2OH.
External Descriptors
Not available