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Molecule
Manidipine Dihydrochloride
CAS: 89226-75-5 · C35H40Cl2N4O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 89226-75-5
- Molecular Formula
- C35H40Cl2N4O6
- Molecular Mass
- 683.63 g/mol
Identifiers
CAS Registry Number
89226-75-5
SMILES
COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1.Cl.Cl
InChI Key
JINNGBXKBDUGQT-UHFFFAOYSA-N
InChI
InChI=1S/C35H38N4O6.2ClH/c1-24-30(34(40)44-3)32(28-15-10-16-29(23-28)39(42)43)31(25(2)36-24)35(41)45-22-21-37-17-19-38(20-18-37)33(26-11-6-4-7-12-26)27-13-8-5-9-14-27;;/h4-16,23,32-33,36H,17-22H2,1-3H3;2*1H
Names and Synonyms
- Manidipine Dihydrochloride Synonym
- 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, 3-[2-[4-(diphenylmethyl)-1-piperazinyl]ethyl] 5-methyl ester, hydrochloride (1:2) Synonym
- 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, 2-[4-(diphenylmethyl)-1-piperazinyl]ethyl methyl ester, dihydrochloride Synonym
- CV 4093 Synonym
- Franidipine hydrochloride Synonym
- (±)-Manidipine dihydrochloride Synonym
- Calslot Synonym
- Manidipine dihydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 683.63 g/mol | CAS Common Chemistry |
| 683.6330000000003 g/mol | RDKit | |
| 683.633 g/mol | RDKit | |
| 683.627 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(OC)C1=C(NC(=C(C(=O)OCCN2CCN(CC2)C(C=3C=CC=CC3)C=4C=CC=CC4)C1C=5C=CC=C(C5)N(=O)=O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C35H38N4O6.2ClH/c1-24-30(34(40)44-3)32(28-15-10-16-29(23-28)39(42)43)31(25(2)36-24)35(41)45-22-21-37-17-19-38(20-18-37)33(26-11-6-4-7-12-26)27-13-8-5-9-14-27;;/h4-16,23,32-33,36H,17-22H2,1-3H3;2*1H | CAS Common Chemistry |
| InChI Key | InChIKey=JINNGBXKBDUGQT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Manidipine dihydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 47 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 114.25 Ų | RDKit |
| 108.95 Ų | chempirical lib | |
| LogP | 5.796600000000008 | RDKit |
| 5.7966 | RDKit | |
| 6.35 | chempirical lib | |
| Molar Refractivity | 184.58409999999955 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3143 | RDKit |
| 0.31 | chempirical lib | |
| Exact Mass | 682.2324903600002 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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 = 683.63 g/mol. Edit any field — others recompute live.
