Basic information
- CAS
42223-05-2- Standard SMILES
C[N+](C)(C)CC(=O)OCC1(c2ccccc2)C(=O)c2ccc(Cl)cc2C1=O.[Cl-]- InChIKey
VFHLLRWGQJMPNU-UHFFFAOYSA-M- Molecular formula
- C21H21Cl2NO4
- Average molar mass
- 422.3 g/mol
- Monoisotopic mass
- 421.0847635
Names & identifiers
- Preferred name
- Ammonium, carboxymethyltrimethyl-, chloride ester with 5-chloro-2-hydroxymethyl-2-phenyl-1,3-indandione
- IUPAC
- [2-[(5-chloro-1,3-dioxo-2-phenylinden-2-yl)methoxy]-2-oxoethyl]-trimethylazanium chloride
Names & synonyms
42223-05-2(5-Chloro-1,3-dioxo-2-phenylindan-2-yl(methoxycarbonyl)methyl)trimethylammonium chloride2-Trimethylammoniumacetoxymethyl-2-phenyl-5-chloroindan-1,3-dionechlorideAmmonium, carboxymethyltrimethyl-, chloride ester with 5-chloro-2-hydroxymethyl-2-phenyl-1,3-indandioneRefChem:319195DTXSID509623812-[(5-Chloro-1,3-dioxo-2-phenyl-2,3-dihydro-1H-inden-2-yl)methoxy]-N,N,N-trimethyl-2-oxoethan-1-aminium chloride
Database identifiers
- CAS
42223-05-2- PubChem CID
- 39157
- DTXSID
DTXSID50962381
Properties
Computed structural properties
- Topological polar surface area
- 60.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 608
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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