4-trimethylammoniobutanal   

GtoPdb Ligand ID: 6604

2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 1
Hydrogen bond donors 0
Rotatable bonds 4
Topological polar surface area 17.07
Molecular weight 130.12
XLogP 0.18
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=CCCC[N+](C)(C)C
Isomeric SMILES O=CCCC[N+](C)(C)C
InChI InChI=1S/C7H16NO/c1-8(2,3)6-4-5-7-9/h7H,4-6H2,1-3H3/q+1
InChI Key OITBLCDWXSXNCN-UHFFFAOYSA-N
Classification
Compound class Metabolite or derivative
IUPAC Name
trimethyl-(4-oxobutyl)azanium
Database Links
CAS Registry No. 64595-66-0 (source: Scifinder)
ChEBI CHEBI:18020
GtoPdb PubChem SID 178103217
PubChem CID 133
RCSB PDB Ligand 2ZO
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