Basic information
- CAS
42223-02-9- Standard SMILES
COc1ccc2c(c1)C(=O)C(COC(=O)C[N+](C)(C)C)(c1ccccc1)C2=O.[Cl-]- InChIKey
JOTRYDUYNPCJTH-UHFFFAOYSA-M- Molecular formula
- C22H24ClNO5
- Average molar mass
- 417.9 g/mol
- Monoisotopic mass
- 417.1343006
Names & identifiers
- Preferred name
- Ammonium, carboxymethyltrimethyl-, chloride ester with 2-hydroxymethyl-5-methoxy-2-phenyl-1,3-indandione
- IUPAC
- [2-[(5-methoxy-1,3-dioxo-2-phenylinden-2-yl)methoxy]-2-oxoethyl]-trimethylazanium chloride
Names & synonyms
42223-02-92-Trimethylammoniumacetoxymethyl-2-phenyl-5-methoxyindan-1,3-dione chloride(1,3-Dioxo-5-methoxy-2-phenylindan-2-yl(methoxycarbonyl)methyl)trimethylammonium chlorideAmmonium, carboxymethyltrimethyl-, chloride ester with 2-hydroxymethyl-5-methoxy-2-phenyl-1,3-indandioneRefChem:319193DTXSID209623782-[(5-Methoxy-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
42223-02-9- PubChem CID
- 39151
- DTXSID
DTXSID20962378
Properties
Computed structural properties
- Topological polar surface area
- 69.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 7
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 619
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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