Choline, iodide, o-nitrobenzoate
Basic information
- CAS
21106-19-4- Standard SMILES
C[N+](C)(C)CCOC(=O)c1ccccc1[N+](=O)[O-].[I-]- InChIKey
WIOPEWOJTQGLRN-UHFFFAOYSA-M- Molecular formula
- C12H17IN2O4
- Average molar mass
- 380.18 g/mol
- Monoisotopic mass
- 380.0233
Names & identifiers
- Preferred name
- Choline, iodide, o-nitrobenzoate
- IUPAC
- trimethyl-[2-(2-nitrobenzoyl)oxyethyl]azanium iodide
Names & synonyms
o-Nitrobenzoylcholine iodideCholine, iodide, o-nitrobenzoate21106-19-4Ethanaminium, N,N,N-trimethyl-2-((2-nitrobenzoyl)oxy)-, iodideRefChem:334018Ethanaminium, N,N,N-trimethyl-2-((2-nitrobenzoyl)oxy)-, iodide (9CI)DTXSID30943436N,N,N-Trimethyl-2-[(2-nitrobenzoyl)oxy]ethan-1-aminium iodide
Database identifiers
- CAS
21106-19-4- PubChem CID
- 210179
- DTXSID
DTXSID30943436
Properties
Computed structural properties
- Topological polar surface area
- 72.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 306
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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