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Molecule
Lisinopril Dihydrate
CAS: 83915-83-7 · C21H35N3O7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 83915-83-7
- Molecular Formula
- C21H35N3O7
- Molecular Mass
- 441.53 g/mol
Identifiers
CAS Registry Number
83915-83-7
SMILES
NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O.O.O
InChI Key
CZRQXSDBMCMPNJ-ZUIPZQNBSA-N
InChI
InChI=1S/C21H31N3O5.2H2O/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15;;/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29);2*1H2/t16-,17-,18-;;/m0../s1
Names and Synonyms
- Lisinopril Dihydrate Synonym
- L-Proline, N2-[(1S)-1-carboxy-3-phenylpropyl]-L-lysyl-, hydrate (1:2) Synonym
- L-Proline, 1-[N2-(1-carboxy-3-phenylpropyl)-L-lysyl]-, dihydrate, (S)- Synonym
- L-Proline, N2-[(1S)-1-carboxy-3-phenylpropyl]-L-lysyl-, dihydrate Synonym
- Lisinopril dihydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 441.53 g/mol | CAS Common Chemistry |
| 441.5250000000003 g/mol | RDKit | |
| 441.525 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(NC(C(=O)N1CCCC1C(=O)O)CCCCN)CCC=2C=CC=CC2.O | CAS Common Chemistry |
| InChI | InChI=1S/C21H31N3O5.2H2O/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15;;/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29);2*1H2/t16-,17-,18-;;/m0../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CZRQXSDBMCMPNJ-ZUIPZQNBSA-N | CAS Common Chemistry |
| Name | Lisinopril dihydrate | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 195.95999999999998 Ų | RDKit |
| 195.96 Ų | RDKit | |
| LogP | -0.41419999999999835 | RDKit |
| -0.4142 | RDKit | |
| Molar Refractivity | 115.61430000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 441.2475004599999 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
160
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 = 441.53 g/mol. Edit any field — others recompute live.
