2-Butanone, 3-(2-(2-(diethylamino)ethoxy)phenoxy)-4-phenyl-, citrate (1:1)
Basic information
- CAS
106063-80-3- Standard SMILES
CC[NH+](CC)CCOc1cccc(OC(Cc2ccccc2)C(C)=O)c1.O=C(O)CC(O)(CC(=O)O)C(=O)[O-]- InChIKey
RFVGMKUHOCHMJM-UHFFFAOYSA-N- Molecular formula
- C28H37NO10
- Average molar mass
- 547.6 g/mol
- Monoisotopic mass
- 547.24174638
Names & identifiers
- Preferred name
- 2-Butanone, 3-(2-(2-(diethylamino)ethoxy)phenoxy)-4-phenyl-, citrate (1:1)
- IUPAC
- 2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;diethyl-[2-[3-(3-oxo-1-phenylbutan-2-yl)oxyphenoxy]ethyl]azanium
Names & synonyms
3-(2-(2-(Diethylamino)ethoxy)phenoxy)-4-phenylbutan-2-one citrate2-BUTANONE, 3-(2-(2-(DIETHYLAMINO)ETHOXY)PHENOXY)-4-PHENYL-, CITRATE (1:1)106063-80-3RefChem:257798
Database identifiers
- CAS
106063-80-3- PubChem CID
- 60078
Properties
Computed structural properties
- Topological polar surface area
- 175 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 15
- Heavy atoms
- 39
- Formal charge
- 0
- Complexity
- 613
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Compound notes
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