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Molecule
Ondansetron Hydrochloride Dihydrate
CAS: 103639-04-9 · C18H24ClN3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 103639-04-9
- Molecular Formula
- C18H24ClN3O3
- Molecular Mass
- 365.86 g/mol
Identifiers
CAS Registry Number
103639-04-9
SMILES
Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O.Cl.O.O
InChI Key
VRSLTNZJOUZKLX-UHFFFAOYSA-N
InChI
InChI=1S/C18H19N3O.ClH.2H2O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2;;;/h3-6,9-10,13H,7-8,11H2,1-2H3;1H;2*1H2
Names and Synonyms
- Ondansetron Hydrochloride Dihydrate Synonym
- 4H-Carbazol-4-one, 1,2,3,9-tetrahydro-9-methyl-3-[(2-methyl-1H-imidazol-1-yl)methyl]-, hydrochloride, hydrate (1:1:2) Synonym
- 4H-Carbazol-4-one, 1,2,3,9-tetrahydro-9-methyl-3-[(2-methyl-1H-imidazol-1-yl)methyl]-, monohydrochloride, dihydrate Synonym
- Ondansetron hydrochloride dihydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 365.86 g/mol | CAS Common Chemistry |
| 365.86100000000016 g/mol | RDKit | |
| 365.861 g/mol | RDKit | |
| 365.858 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C1C=2C=3C=CC=CC3N(C2CCC1CN4C=CN=C4C)C.O | CAS Common Chemistry |
| InChI | InChI=1S/C18H19N3O.ClH.2H2O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2;;;/h3-6,9-10,13H,7-8,11H2,1-2H3;1H;2*1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VRSLTNZJOUZKLX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ondansetron hydrochloride dihydrate | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 102.82 Ų | RDKit |
| LogP | 1.9009200000000015 | RDKit |
| 1.9009 | RDKit | |
| Molar Refractivity | 100.50010000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 365.15061930799993 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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140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 365.86 g/mol. Edit any field — others recompute live.
