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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
Names and Synonyms:
Ondansetron Hydrochloride Dihydrate
4H-Carbazol-4-one, 1,2,3,9-tetrahydro-9-methyl-3-[(2-methyl-1H-imidazol-1-yl)methyl]-, hydrochloride, hydrate (1:1:2)
4H-Carbazol-4-one, 1,2,3,9-tetrahydro-9-methyl-3-[(2-methyl-1H-imidazol-1-yl)methyl]-, monohydrochloride, dihydrate
Ondansetron hydrochloride dihydrate
Identifiers:
SMILES:
Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O.Cl.O.O
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 365.86 g/mol | CAS Common Chemistry |
| 365.86100000000016 g/mol | RDKit | |
| 365.15061930799993 g/mol | RDKit | |
| 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 |
| 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 |
| Molar Refractivity | 100.50010000000003 | RDKit |
