SDF/Mol File of (R)-Nisoldipine (C20H24N2O6)
Identification of (R)-Nisoldipine Chemical Compound
| Chemical Formula | C20H24N2O6 |
|---|---|
| Molecular Weight | 388.41436 g/mol |
| IUPAC Name | 3-methyl 5-(2-methylpropyl) (4R)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate |
| SMILES String | COC(=O)C1=C(C)NC(=C(C1c2ccccc2[N+]([O-])=O)C(=O)OCC(C)C)C |
| InChI | InChI=1S/C20H24N2O6/c1-11(2)10-28-20(24)17-13(4)21-12(3)16(19(23)27-5)18(17)14-8-6-7-9-15(14)22(25)26/h6-9,11,18,21H,10H2,1-5H3/t18-/m1/s1 |
| InChIKey | VKQFCGNPDRICFG-GOSISDBHSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of (R)-Nisoldipine is available for download. Click the link below to start downloading.
Download structure data file (SDF/MOL File)
The structure data file (SDF/MOL File) contains the information about the atoms, bonds, connectivity and coordinates of (R)-Nisoldipine molecule. It starts with a header block, followed by "connection table’, which describes the structural relationships and properties of the atoms.
The structure data file (SDF/MOL File) available above can be imported to most of the chemistry-related software packages, performing further scientific analysis. Most of the computational software and visualization program require the structural information of the target molecule, and the above structure data file (SDF/MOL File) can be a good option.
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- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying (R)-Nisoldipine Molecule
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Chemical structure of (R)-Nisoldipine
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of (R)-Nisoldipine is available in chemical structure page of (R)-Nisoldipine, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.
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Molecular weight of (R)-Nisoldipine
The molecular weight of (R)-Nisoldipine is available in molecular weight page of (R)-Nisoldipine, which is calculated as the sum of the atomic masses of each constituent element multiplied by the number of atoms of that element.
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Chemical formula of (R)-Nisoldipine
The chemical formula of (R)-Nisoldipine is given in chemical formula page of (R)-Nisoldipine, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
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InChI (IUPAC International Chemical Identifier) information of (R)-Nisoldipine
An alternative way of expressing structural information in text format is InChI. The full standard InChI of (R)-Nisoldipine is:
InChI=1S/C20H24N2O6/c1-11(2)10-28-20(24)17-13(4)21-12(3)16(19(23)27-5)18(17)14-8-6-7-9-15(14)22(25)26/h6-9,11,18,21H,10H2,1-5H3/t18-/m1/s1
It can provide a standard way to encode the molecular information of (R)-Nisoldipine to facilitate the search for the compound information in databases and on the web.
The condensed, 27 character standard InChIKey (hashed version of the full standard InChI) of (R)-Nisoldipine is:
InChIKey=VKQFCGNPDRICFG-GOSISDBHSA-N
The InChIKey may allow easier web searches for (R)-Nisoldipine, but it needs to be linked to the full InChI to get back to the original structure of the (R)-Nisoldipine since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of (R)-Nisoldipine
The (R)-Nisoldipine compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of (R)-Nisoldipine including the registry numbers are listed below, if available:
- methyl 2-methylpropyl (4R)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
- (R)-(-)-methyl 2-methylpropyl 1,4-dihydro-2,6-dimethyl-4-(2-nitrophenyl)pyridine-3,5-dicarboxylate
- (-)-methyl 2-methylpropyl 1,4-dihydro-2,6-dimethyl-4-(2-nitrophenyl)pyridine-3,5-dicarboxylate
- (-)-(R)-methyl 2-methylpropyl 1,4-dihydro-2,6-dimethyl-4-(2-nitrophenyl)pyridine-3,5-dicarboxylate
- (R)-(-)-nisoldipine
- (-)-(R)-nisoldipine
- (-)-nisoldipine
- (R)-Nisoldipine
(R)-Nisoldipine Identification Summary Frequently Asked Questions (FAQs)
| What’s the (R)-Nisoldipine formula? |
|---|
| C20H24N2O6 |
| How many atoms and what elements are included in the (R)-Nisoldipine molecule? |
| 52 atom(s) - 24 Hydrogen atom(s), 20 Carbon atom(s), 2 Nitrogen atom(s), and 6 Oxygen atom(s) |
| How many chemical bonds and what kind of bonds are in the (R)-Nisoldipine structure? |
| 53 bond(s) - 29 non-H bond(s), 12 multiple bond(s), 8 rotatable bond(s), 6 double bond(s), 6 aromatic bond(s), 2 six-membered ring(s), 2 ester(s) (aliphatic), 1 secondary amine(s) (aliphatic), and 1 nitro group(s) (aromatic) |
| What’s the (R)-Nisoldipine’s molar mass? |
| 388.41436 g/mol |
| What’s the SMILES structure of (R)-Nisoldipine? |
| COC(=O)C1=C(C)NC(=C(C1c2ccccc2[N+]([O-])=O)C(=O)OCC(C)C)C |
| What’s the InChI code of (R)-Nisoldipine? |
| InChI=1S/C20H24N2O6/c1-11(2)10-28-20(24)17-13(4)21-12(3)16(19(23)27-5)18(17)14-8-6-7-9-15(14)22(25)26/h6-9,11,18,21H,10H2,1-5H3/t18-/m1/s1 |
| What’s the InChIKey format of (R)-Nisoldipine? |
| VKQFCGNPDRICFG-GOSISDBHSA-N |
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Source: Chemical Compounds Deep Data Source (CCDDS; https://www.molinstincts.com) based on 41 patented QSQN and QN
technology
commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).