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Molecule
Lercanidipine Hydrochloride
CAS: 132866-11-6 · C36H42ClN3O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 132866-11-6
- Molecular Formula
- C36H42ClN3O6
- Molecular Mass
- 648.20 g/mol
Identifiers
CAS Registry Number
132866-11-6
SMILES
COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)CN(C)CCC(c2ccccc2)c2ccccc2)C1c1cccc([N+](=O)[O-])c1.Cl
InChI Key
WMFYOYKPJLRMJI-UHFFFAOYSA-N
InChI
InChI=1S/C36H41N3O6.ClH/c1-24-31(34(40)44-6)33(28-18-13-19-29(22-28)39(42)43)32(25(2)37-24)35(41)45-36(3,4)23-38(5)21-20-30(26-14-9-7-10-15-26)27-16-11-8-12-17-27;/h7-19,22,30,33,37H,20-21,23H2,1-6H3;1H
Names and Synonyms
- Lercanidipine Hydrochloride Synonym
- 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, 3-[2-[(3,3-diphenylpropyl)methylamino]-1,1-dimethylethyl] 5-methyl ester, hydrochloride (1:1) Synonym
- 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, 2-[(3,3-diphenylpropyl)methylamino]-1,1-dimethylethyl methyl ester, monohydrochloride Synonym
- Lercanidipine hydrochloride Synonym
- Carmen Synonym
- Renovia Synonym
- Cardiovasc Synonym
- Lercaton Synonym
- Vasodip Synonym
- Zandip Synonym
- Lercapin Synonym
- Corifeo Synonym
- Lerkamen Synonym
- Lercan Synonym
- Zanicor Synonym
- Lerzam Synonym
- Lercadip Synonym
- Rec 15/2375 Synonym
- R 75 Synonym
- Lotensyl Synonym
- Lervasc Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 648.20 g/mol | CAS Common Chemistry |
| 648.2000000000003 g/mol | RDKit | |
| 648.2 g/mol | RDKit | |
| 648.197 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(OC)C1=C(NC(=C(C(=O)OC(C)(C)CN(C)CCC(C=2C=CC=CC2)C=3C=CC=CC3)C1C=4C=CC=C(C4)N(=O)=O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C36H41N3O6.ClH/c1-24-31(34(40)44-6)33(28-18-13-19-29(22-28)39(42)43)32(25(2)37-24)35(41)45-36(3,4)23-38(5)21-20-30(26-14-9-7-10-15-26)27-16-11-8-12-17-27;/h7-19,22,30,33,37H,20-21,23H2,1-6H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=WMFYOYKPJLRMJI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Lercanidipine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 46 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 111.00999999999999 Ų | RDKit |
| 111.01 Ų | RDKit | |
| 105.94 Ų | chempirical lib | |
| LogP | 6.900200000000009 | RDKit |
| 6.9002 | RDKit | |
| 6.53 | chempirical lib | |
| Molar Refractivity | 180.64909999999946 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 647.2762137440002 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
180
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20
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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 = 648.20 g/mol. Edit any field — others recompute live.
