Basic information
- CAS
985-69-3- Standard SMILES
CC[NH+](CC)CCc1cc(-c2ccccc2)no1.O=C(O)CC(O)(CC(=O)O)C(=O)[O-]- InChIKey
IONVJVZOGJBIOM-UHFFFAOYSA-N- Molecular formula
- C21H28N2O8
- Average molar mass
- 436.5 g/mol
- Monoisotopic mass
- 436.18456586
Names & identifiers
- Preferred name
- Isoxazole, 5-(2-(diethylamino)ethyl)-3-phenyl, citrate (1:1)
- IUPAC
- 2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;diethyl-[2-(3-phenyl-1,2-oxazol-5-yl)ethyl]azanium
Names & synonyms
3-Phenyl-5-(2-(diethylamino)ethyl)isoxazole citrate985-69-3ISOXAZOLE, 5-(2-(DIETHYLAMINO)ETHYL)-3-PHENYL, CITRATE (1:1)DTXSID00243591RefChem:350236DTXCID301660822-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;diethyl-[2-(3-phenyl-1,2-oxazol-5-yl)ethyl]azaniumISOXAZOLE,5-(2-(DIETHYLAMINO)ETHYL)-3-PHENYL,CITRATE (1:1); diethyl-[2-(3-phenyl-1,2-oxazol-5-yl)ethyl]azanium; 3-Phenyl-5-(2-(diethylamino)ethyl)isoxazole citrate;N,N-Diethyl-2-(3-phenyl-1,2-oxazol-5-yl)ethan-1-aminium 3-carboxy-2-(carboxymethyl)-2-hydroxypropanoate
Database identifiers
- CAS
985-69-3- PubChem CID
- 13797
- DTXSID
DTXSID00243591
Properties
Computed structural properties
- Topological polar surface area
- 165 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 10
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 446
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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