3,4-Dihydroxy-N,N,N-trimethylbenzeneethanaminium iodide
Basic information
- CAS
52336-53-5- Standard SMILES
C[N+](C)(C)CCc1ccc(O)c(O)c1.[I-]- InChIKey
STRPASWIRWRZKX-UHFFFAOYSA-N- Molecular formula
- C11H18INO2
- Average molar mass
- 323.17 g/mol
- Monoisotopic mass
- 323.03823
Names & identifiers
- Preferred name
- 3,4-Dihydroxy-N,N,N-trimethylbenzeneethanaminium iodide
- IUPAC
- 2-(3,4-dihydroxyphenyl)ethyl-trimethylazanium iodide
Names & synonyms
52336-53-53,4-Dihydroxy-N,N,N-trimethylbenzeneethanaminium iodideNSC 42278Benzeneethanaminium, 3,4-dihydroxy-N,N,N-trimethyl-, iodideCoryneine iodideCHEMBL699252-(3,4-dihydroxyphenyl)ethyl-trimethylazanium;iodideNSC42278NSC-42278Z1416163905
Database identifiers
- CAS
52336-53-5- PubChem CID
- 3085010
- ChEMBL
CHEMBL69925
Properties
Computed structural properties
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 177
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Compound notes
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