Basic information
- CAS
985-84-2- Standard SMILES
O=C(O)CC(O)(CC(=O)O)C(=O)[O-].c1ccc(-c2cc(CC[NH+]3CCCCC3)no2)cc1- InChIKey
PVXAECMKNYIEOD-UHFFFAOYSA-N- Molecular formula
- C22H28N2O8
- Average molar mass
- 448.5 g/mol
- Monoisotopic mass
- 448.18456586
Names & identifiers
- Preferred name
- Isoxazole, 5-phenyl-3-(2-piperidinoethyl)-, citrate
- IUPAC
- 2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;5-phenyl-3-(2-piperidin-1-ium-1-ylethyl)-1,2-oxazole
Names & synonyms
3-(2-Piperidinoethyl)-5-phenylisoxazole citrateISOXAZOLE, 5-PHENYL-3-(2-PIPERIDINOETHYL)-, CITRATE985-84-2DTXSID60243592RefChem:350261DTXCID901660832-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;5-phenyl-3-(2-piperidin-1-ium-1-ylethyl)-1,2-oxazole1-[2-(5-Phenyl-1,2-oxazol-3-yl)ethyl]piperidin-1-ium 3-carboxy-2-(carboxymethyl)-2-hydroxypropanoateCID13799, 3-(2-Piperidinoethyl)-5-phenylisoxazole citrate, LS-86697, ISOXAZOLE, 5-PHENYL-3-(2-PIPERIDINOETHYL)-, CITRATE, 985-84-2
Database identifiers
- CAS
985-84-2- PubChem CID
- 13799
- DTXSID
DTXSID60243592
Properties
Computed structural properties
- Topological polar surface area
- 165 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 8
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 481
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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