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Molecule
Nimodipine
CAS: 66085-59-4 · C21H26N2O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 66085-59-4
- Molecular Formula
- C21H26N2O7
- Molecular Mass
- 418.45 g/mol
Identifiers
CAS Registry Number
66085-59-4
SMILES
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1
InChI Key
UIAGMCDKSXEBJQ-UHFFFAOYSA-N
InChI
InChI=1S/C21H26N2O7/c1-12(2)30-21(25)18-14(4)22-13(3)17(20(24)29-10-9-28-5)19(18)15-7-6-8-16(11-15)23(26)27/h6-8,11-12,19,22H,9-10H2,1-5H3
Names and Synonyms
- Nimodipine Synonym
- Nimotop Synonym
- (±)-Nimodipine Synonym
- Nimodipine AP Synonym
- Periplum Synonym
- Admon Synonym
- Nemotan Synonym
- 3-O-(2-Methoxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate Synonym
- 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, 3-(2-methoxyethyl) 5-(1-methylethyl) ester Synonym
- 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, 2-methoxyethyl 1-methylethyl ester Synonym
- Nimodipine Synonym
- BAY-e 9736 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 418.45 g/mol | CAS Common Chemistry |
| 418.44600000000014 g/mol | RDKit | |
| 418.446 g/mol | RDKit | |
| Canonical SMILES | O=C(OCCOC)C1=C(NC(=C(C(=O)OC(C)C)C1C=2C=CC=C(C2)N(=O)=O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C21H26N2O7/c1-12(2)30-21(25)18-14(4)22-13(3)17(20(24)29-10-9-28-5)19(18)15-7-6-8-16(11-15)23(26)27/h6-8,11-12,19,22H,9-10H2,1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UIAGMCDKSXEBJQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 125 °C | CAS Common Chemistry |
| Name | Nimodipine | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 117.0 Ų | RDKit |
| 112.16 Ų | chempirical lib | |
| LogP | 2.9708000000000014 | RDKit |
| 2.9708 | RDKit | |
| Molar Refractivity | 108.43610000000007 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 418.174001172 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 418.45 g/mol. Edit any field — others recompute live.
