Basic information
- CAS
117121-25-2- Standard SMILES
C[N+](C)(C)CCOC(=O)NC(C(=O)O)c1ccccc1[N+](=O)[O-].O=C(O)C(F)(F)F- InChIKey
XCUMCKKHVKICEN-UHFFFAOYSA-N- Molecular formula
- C16H21F3N3O8+
- Average molar mass
- 440.35 g/mol
- Monoisotopic mass
- 440.12807412
Overview
RN & structure given in first source; biologically inert protolabile precursor of carbamoylcholine; photolyzes to to carbamoylcholine; also called caged carbamoylcholine
Names & identifiers
- Preferred name
- N-(alpha-carboxy-2-nitrobenzyl)carbamoylcholine
- IUPAC
- 2-[[carboxy-(2-nitrophenyl)methyl]carbamoyloxy]ethyl-trimethylazanium;2,2,2-trifluoroacetic acid
- English name
- N-(alpha-carboxy-2-nitrobenzyl)carbamoylcholine
- Molecular formula
- C16H20F3N3O8
- Molecular weight
- 439.34
Names & synonyms
NCNCCN-(alpha-Carboxy-2-nitrobenzyl)carbamoylcholine117121-25-2RefChem:162300Ethanaminium, 2-((((carboxy(2-nitrophenyl)methyl)amino)carbonyl)oxy)-N,N,N-trimethyl-, salt with trifluoroacetic acid (1:1)SCHEMBL29603163XCUMCKKHVKICEN-UHFFFAOYSA-O
Database identifiers
- CAS
117121-25-2- PubChem CID
- 3082829
Properties
Computed structural properties
- Topological polar surface area
- 159 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 7
- Heavy atoms
- 30
- Formal charge
- 1
- Complexity
- 526
Chemistry & industry
Suppliers1 total
CHEMICAL LAND21[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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