| CAS Number | 1021456-82-5 |
| Catalog Number | AG01CBZI(AGN-PC-0WH5I8) |
| Chemical Name | Palonosetron-3-ene N-Oxide |
| IUPAC Name | 2-[(3S)-1-oxido-1-azoniabicyclo[2.2.2]octan-3-yl]-5,6-dihydro-4H-benzo[de]isoquinolin-1-one |
| InChI | InChI=1S/C19H22N2O2/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-20(19)17-12-21(23)9-7-13(17)8-10-21/h2,4,6,11,13,17H,1,3,5,7-10,12H2/t13?,17-,21?/m1/s1 |
| InChI Key | UJTMVWDDYCEVNT-WAPLAKNRSA-N |
| Molecular Formula | C19H22N2O2 |
| Molecular Weight | 310.3902 |
| SMILES | O=C1N([C@@H]2C[N+]3([O-])CCC2CC3)C=C4C5=C1C=CC=C5CCC4 |
| UNII | FZY2QC85ZS |
| Synonyms | UNII-FZY2QC85ZS,
FZY2QC85ZS,
Dehydro palonosetron N-oxide,
1021456-82-5,
Palonosetron related compound B,
SCHEMBL4059993,
Palonosetron related compound B [USP-RS],
(3S)-3-(1-Oxo-5,6-dihydro-1H-benzo(de)isoquinolin-2(4H)-yl)quinuclidine 1-oxide,
1H-Benz(de)isoquinolin-1-one, 2,4,5,6-tetrahydro-2-((3S)-1-oxido-1-azabicyclo(2.2.2)oct-3-yl)-,
Dehydro N-Oxide Palonosetron,
|
| Complexity | 550 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 310.168g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 310.397g/mol |
| Monoisotopic Mass | 310.168g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 38.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number