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Molecule
Palonosetron
CAS: 135729-61-2 · C19H24N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 135729-61-2
- Molecular Formula
- C19H24N2O
- Molecular Mass
- 296.41 g/mol
Identifiers
CAS Registry Number
135729-61-2
SMILES
O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChI Key
CPZBLNMUGSZIPR-NVXWUHKLSA-N
InChI
InChI=1S/C19H24N2O/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-21(19)17-12-20-9-7-13(17)8-10-20/h2,4,6,13,15,17H,1,3,5,7-12H2/t15-,17-/m1/s1
Names and Synonyms
- Palonosetron Common Name
- 1H-Benz[de]isoquinolin-1-one, 2-(3S)-1-azabicyclo[2.2.2]oct-3-yl-2,3,3a,4,5,6-hexahydro-, (3aS)- Synonym
- 1H-Benz[de]isoquinolin-1-one, 2-(1-azabicyclo[2.2.2]oct-3-yl)-2,3,3a,4,5,6-hexahydro-, [S-(R*,R*)]- Synonym
- (3aS)-2-(3S)-1-Azabicyclo[2.2.2]oct-3-yl-2,3,3a,4,5,6-hexahydro-1H-benz[de]isoquinolin-1-one Synonym
- Palonosetron Synonym
- (-)-Palonosetron Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 296.41 g/mol | CAS Common Chemistry |
| 296.414 g/mol | RDKit | |
| Canonical SMILES | O=C1C2=CC=CC3=C2C(CN1C4CN5CCC4CC5)CCC3 | CAS Common Chemistry |
| InChI | InChI=1S/C19H24N2O/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-21(19)17-12-20-9-7-13(17)8-10-20/h2,4,6,13,15,17H,1,3,5,7-12H2/t15-,17-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CPZBLNMUGSZIPR-NVXWUHKLSA-N | CAS Common Chemistry |
| Name | Palonosetron | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 23.550000000000004 Ų | RDKit |
| 23.55 Ų | RDKit | |
| 23.09 Ų | chempirical lib | |
| LogP | 2.656500000000001 | RDKit |
| 2.6565 | RDKit | |
| Molar Refractivity | 86.10950000000005 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6316 | RDKit |
| 0.63 | chempirical lib | |
| Exact Mass | 296.18886338799996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 296.41 g/mol. Edit any field — others recompute live.
