1,4-Benzodioxan-2-carboxylic acid, 3-phenyl-, 2-(2-(diethylamino)ethoxy)ethyl ester, citrate, (E)-
Basic information
- CAS
100447-55-0- Standard SMILES
CC[NH+](CC)CCOCCOC(=O)[C@@H]1Oc2ccccc2O[C@H]1c1ccccc1.O=C([O-])CC(CO)(C(=O)O)C(=O)O- InChIKey
YNNGGPDVBSEGQX-UMIAIAFLSA-N- Molecular formula
- C29H37NO12
- Average molar mass
- 591.6 g/mol
- Monoisotopic mass
- 591.23157562
Names & identifiers
- Preferred name
- 1,4-Benzodioxan-2-carboxylic acid, 3-phenyl-, 2-(2-(diethylamino)ethoxy)ethyl ester, citrate, (E)-
- IUPAC
- 3-carboxy-4-hydroxy-3-(hydroxymethyl)-4-oxobutanoate;diethyl-[2-[2-[(2S,3R)-2-phenyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]oxyethoxy]ethyl]azanium
- English name
- 1,4-Benzodioxan-2-carboxylic acid, 3-phenyl-, 2-(2-(diethylamino)ethox y)ethyl ester, citrate, (E)-
- Molecular formula
- C23H29NO5.C6H8O7
- Molecular weight
- 591.606
Names & synonyms
100447-55-01,4-Benzodioxan-2-carboxylic acid, 3-phenyl-, 2-(2-(diethylamino)ethoxy)ethyl ester, citrate, (E)-DTXSID10143290RefChem:220075DTXCID40657811,4-Benzodioxin-2-carboxylic acid, 2,3-dihydro-3-phenyl-, 2-[2-(diethylamino)ethoxy]ethyl ester, trans-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1) (9CI)3-carboxy-4-hydroxy-3-(hydroxymethyl)-4-oxobutanoate;diethyl-[2-[2-[(2S,3R)-2-phenyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]oxyethoxy]ethyl]azaniumN,N-Diethyl-2-(2-{[(2R,3S)-3-phenyl-2,3-dihydro-1,4-benzodioxine-2-carbonyl]oxy}ethoxy)ethan-1-aminium 3,3-dicarboxy-4-hydroxybutanoate1,4-Benzodioxan-2-carboxylic acid, 3-phenyl-, 2-(2-(diethylamino)ethox y)ethyl ester, citrate, (E)-
Database identifiers
- CAS
100447-55-0- PubChem CID
- 57863
- DTXSID
DTXSID10143290
Properties
Computed structural properties
- Topological polar surface area
- 193 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 15
- Heavy atoms
- 42
- Formal charge
- 0
- Complexity
- 702
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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