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Molecule
Vardenafil Hydrochloride Trihydrate
CAS: 330808-88-3 · C23H39ClN6O7S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 330808-88-3
- Molecular Formula
- C23H39ClN6O7S
- Molecular Mass
- 579.12 g/mol
Identifiers
CAS Registry Number
330808-88-3
SMILES
CCCc1nc(C)c2c(=O)nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)[nH]n12.Cl.O.O.O
InChI Key
FBCDRHDULQYRTB-UHFFFAOYSA-N
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
Names and Synonyms
- Vardenafil Hydrochloride Trihydrate Common Name
- 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) Synonym
- 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 Synonym
- Vardenafil hydrochloride trihydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 579.12 g/mol | CAS Common Chemistry |
| 579.1200000000003 g/mol | RDKit | |
| 579.11 g/mol | chempirical lib | |
| 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 |
| 7 | 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 |
| 0.0181 | RDKit | |
| Molar Refractivity | 147.9069 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5217 | RDKit |
| 0.52 | chempirical lib | |
| Exact Mass | 578.2289462680001 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 |
|---|
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 = 579.12 g/mol. Edit any field — others recompute live.
