SDF/Mol File of Cis Lacidipine (C26H33NO6)
Identification of Cis Lacidipine Chemical Compound
| Chemical Formula | C26H33NO6 |
|---|---|
| Molecular Weight | 455.54332 g/mol |
| IUPAC Name | 3,5-diethyl 4-{2-[3-(tert-butoxy)-3-oxoprop-1-en-1-yl]phenyl}-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate |
| SMILES String | CCOC(=O)C1=C(C)NC(=C(C1c2ccccc2C=CC(=O)OC(C)(C)C)C(=O)OCC)C |
| InChI | InChI=1S/C26H33NO6/c1-8-31-24(29)21-16(3)27-17(4)22(25(30)32-9-2)23(21)19-13-11-10-12-18(19)14-15-20(28)33-26(5,6)7/h10-15,23,27H,8-9H2,1-7H3 |
| InChIKey | GKQPCPXONLDCMU-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of cis Lacidipine 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 cis Lacidipine 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 Cis Lacidipine Molecule
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Chemical structure of cis Lacidipine
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of cis Lacidipine is available in chemical structure page of cis Lacidipine, 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 cis Lacidipine
The molecular weight of cis Lacidipine is available in molecular weight page of cis Lacidipine, 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 cis Lacidipine
The chemical formula of cis Lacidipine is given in chemical formula page of cis Lacidipine, 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 cis Lacidipine
An alternative way of expressing structural information in text format is InChI. The full standard InChI of cis Lacidipine is:
InChI=1S/C26H33NO6/c1-8-31-24(29)21-16(3)27-17(4)22(25(30)32-9-2)23(21)19-13-11-10-12-18(19)14-15-20(28)33-26(5,6)7/h10-15,23,27H,8-9H2,1-7H3
It can provide a standard way to encode the molecular information of cis Lacidipine 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 cis Lacidipine is:
InChIKey=GKQPCPXONLDCMU-UHFFFAOYSA-N
The InChIKey may allow easier web searches for cis Lacidipine, but it needs to be linked to the full InChI to get back to the original structure of the cis Lacidipine since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of cis Lacidipine
The cis Lacidipine compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of cis Lacidipine including the registry numbers are listed below, if available:
- diethyl 2,6-dimethyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
- diethyl 4-[2-(3-tert-butoxy-3-oxoprop-1-en-1-yl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
- HMS3394F03
- cis Lacidipine
Cis Lacidipine Identification Summary Frequently Asked Questions (FAQs)
| What’s the cis Lacidipine formula? |
|---|
| C26H33NO6 |
| How many atoms and what elements are included in the cis Lacidipine molecule? |
| 66 atom(s) - 33 Hydrogen atom(s), 26 Carbon atom(s), 1 Nitrogen atom(s), and 6 Oxygen atom(s) |
| How many chemical bonds and what kind of bonds are in the cis Lacidipine structure? |
| 67 bond(s) - 34 non-H bond(s), 12 multiple bond(s), 11 rotatable bond(s), 6 double bond(s), 6 aromatic bond(s), 2 six-membered ring(s), 3 ester(s) (aliphatic), and 1 secondary amine(s) (aliphatic) |
| What’s the cis Lacidipine’s molar mass? |
| 455.54332 g/mol |
| What’s the SMILES structure of cis Lacidipine? |
| CCOC(=O)C1=C(C)NC(=C(C1c2ccccc2C=CC(=O)OC(C)(C)C)C(=O)OCC)C |
| What’s the InChI code of cis Lacidipine? |
| InChI=1S/C26H33NO6/c1-8-31-24(29)21-16(3)27-17(4)22(25(30)32-9-2)23(21)19-13-11-10-12-18(19)14-15-20(28)33-26(5,6)7/h10-15,23,27H,8-9H2,1-7H3 |
| What’s the InChIKey format of cis Lacidipine? |
| GKQPCPXONLDCMU-UHFFFAOYSA-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).