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Molecule
Palonosetron Hydrochloride
CAS: 135729-62-3 · C19H25ClN2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 135729-62-3
- Molecular Formula
- C19H25ClN2O
- Molecular Mass
- 332.87 g/mol
Identifiers
CAS Registry Number
135729-62-3
SMILES
Cl.O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChI Key
OLDRWYVIKMSFFB-SSPJITILSA-N
InChI
InChI=1S/C19H24N2O.ClH/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;1H/t15-,17-;/m1./s1
Names and Synonyms
- Palonosetron Hydrochloride 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-, hydrochloride (1:1), (3aS)- Synonym
- 1H-Benz[de]isoquinolin-1-one, 2-(1-azabicyclo[2.2.2]oct-3-yl)-2,3,3a,4,5,6-hexahydro-, monohydrochloride, [S-(R*,R*)]- Synonym
- 1H-Benz[de]isoquinolin-1-one, 2-(3S)-1-azabicyclo[2.2.2]oct-3-yl-2,3,3a,4,5,6-hexahydro-, monohydrochloride, (3aS)- Synonym
- RS 25259-197 Synonym
- Palonosetron hydrochloride Synonym
- Aloxi Synonym
- Onicit Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 332.87 g/mol | CAS Common Chemistry |
| 332.8750000000001 g/mol | RDKit | |
| 332.875 g/mol | RDKit | |
| 332.872 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C1C2=CC=CC3=C2C(CN1C4CN5CCC4CC5)CCC3 | CAS Common Chemistry |
| InChI | InChI=1S/C19H24N2O.ClH/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;1H/t15-,17-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OLDRWYVIKMSFFB-SSPJITILSA-N | CAS Common Chemistry |
| Name | Palonosetron hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 23 | 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 | 3.0783000000000014 | RDKit |
| 3.0783 | RDKit | |
| Molar Refractivity | 93.35750000000006 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6316 | RDKit |
| 0.63 | chempirical lib | |
| Exact Mass | 332.16554110000004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 332.87 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C19H25ClN2O.
