Ammonium, carboxymethyltrimethyl-, chloride ester with 2-hydroxymethyl-5-methoxy-2-(p-methoxyphenyl)-1,3-indandione

HCID 39153

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Basic information

CAS: 42223-03-0
Standard SMILES: COc1ccc(C2(COC(=O)C[N+](C)(C)C)C(=O)c3ccc(OC)cc3C2=O)cc1.[Cl-]
InChIKey: QNBLMVPIDYIUAQ-UHFFFAOYSA-M
Molecular formula: C23H26ClNO6
Average molar mass: 447.9 g/mol
Monoisotopic mass: 447.1448652

Names & identifiers

Preferred name: Ammonium, carboxymethyltrimethyl-, chloride ester with 2-hydroxymethyl-5-methoxy-2-(p-methoxyphenyl)-1,3-indandione
IUPAC: [2-[[5-methoxy-2-(4-methoxyphenyl)-1,3-dioxoinden-2-yl]methoxy]-2-oxoethyl]-trimethylazanium chloride

Names & synonyms

42223-03-02-Trimethylammoniumacetoxymethyl-2-(p-methoxyphenyl)-5-methoxyindan-1,3-dione chlorideAmmonium, carboxymethyltrimethyl-, chloride ester with 2-hydroxymethyl-5-methoxy-2-(p-methoxyphenyl)-1,3-indandioneRefChem:319192DTXSID809623792-{[5-Methoxy-2-(4-methoxyphenyl)-1,3-dioxo-2,3-dihydro-1H-inden-2-yl]methoxy}-N,N,N-trimethyl-2-oxoethan-1-aminium chloride

Database identifiers

CAS: 42223-03-0
PubChem CID: 39153
DTXSID: DTXSID80962379

Properties

Computed structural properties

Topological polar surface area: 78.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 7
Rotatable bonds: 8
Heavy atoms: 31
Formal charge: 0
Complexity: 663

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