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Vardenafil Hydrochloride Trihydrate
CAS: 330808-88-3 | C23H39ClN6O7S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
330808-88-3
Molecular Formula:
C23H39ClN6O7S
Molecular Mass:
579.12 g/mol
Names and Synonyms:
Vardenafil Hydrochloride Trihydrate
Imidazo[5,1-f][1,2,4]triazin-4(1H)-one, 2-[2-ethoxy-5-[(4-ethyl-1-piperazinyl)sulfonyl]phenyl]-5-methyl-7-propyl-, hydrochloride, hydrate (1:1:3)
Piperazine, 1-[[3-(1,4-dihydro-5-methyl-4-oxo-7-propylimidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxyphenyl]sulfonyl]-4-ethyl-, monohydrochloride, trihydrate
Vardenafil hydrochloride trihydrate
Identifiers:
SMILES:
CCCc1nc(C)c2c(=O)nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)[nH]n12.Cl.O.O.O
InChI:
InChI=1S/C23H32N6O4S.ClH.3H2O/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28;;;;/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30);1H;3*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 | 579.12 g/mol | CAS Common Chemistry |
| 579.1200000000003 g/mol | RDKit | |
| 578.2289462680001 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C1N=C(NN2C1=C(N=C2CCC)C)C=3C=C(C=CC3OCC)S(=O)(=O)N4CCN(CC)CC4.O | CAS Common Chemistry |
| InChI | InChI=1S/C23H32N6O4S.ClH.3H2O/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28;;;;/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30);1H;3*1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=FBCDRHDULQYRTB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Vardenafil hydrochloride trihydrate | CAS Common Chemistry |
| Heavy Atom Count | 38 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 207.4 Ų | RDKit |
| LogP | 0.018119999999999803 | RDKit |
| Molar Refractivity | 147.9069 | RDKit |
