SDF/Mol File of 2alpha,3beta,5beta,6alpha-Tetramethylpiperazine (C8H18N2)
Identification of 2alpha,3beta,5beta,6alpha-Tetramethylpiperazine Chemical Compound
| Chemical Formula | C8H18N2 |
|---|---|
| Molecular Weight | 142.24192 g/mol |
| IUPAC Name | (2R,3R,5S,6S)-2,3,5,6-tetramethylpiperazine |
| SMILES String | CC1NC(C)C(C)NC1C |
| InChI | InChI=1S/C8H18N2/c1-5-6(2)10-8(4)7(3)9-5/h5-10H,1-4H3/t5-,6-,7+,8+ |
| InChIKey | ICGDKKACLISIAM-ODANAHCNSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of 2alpha,3beta,5beta,6alpha-Tetramethylpiperazine 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 2alpha,3beta,5beta,6alpha-Tetramethylpiperazine 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.
chemical table area
Search Another SDF·MOL File
Enter another compound to search for SDF·MOL file:
Input example for Ethanol:
- Name: ethanol
- CAS #: 64-17-5
- Formula: C2H5OH
- Smiles: CCO
- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
Deep Data Application Examples
Our Deep Data encompasses property data, spectral data, quantum chemical data, and molecular descriptor data for a wide range of chemical compounds. It features more than 2,100 high-quality datasets per single chemical compound, totaling over 8 billion datasets for 4.1+ million chemical compounds. Below are some application examples that may interest you:
- Thermophysical Property Datafile (IK-Cape File) for Process Simulators, e.g., Aspen Plus
- Free Radicals Thermodynamic Data for Oxidation, Combustion, and Thermal Cracking Kinetics
- Quantum Tools for IR Spectra Interpretation
- Instant Access to Molecular Orbitals
- Faster Quantum Calculations with Pre-Computed Results
- Chemical Big Data for Artificial Intelligence (AI) Developments
- Quantum Descriptors for QSAR·QSPR Modeling
- Deep Data Application Overview
Additional Information for Identifying 2alpha,3beta,5beta,6alpha-Tetramethylpiperazine Molecule
-
Chemical structure of 2alpha,3beta,5beta,6alpha-Tetramethylpiperazine
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 2alpha,3beta,5beta,6alpha-Tetramethylpiperazine is available in chemical structure page of 2alpha,3beta,5beta,6alpha-Tetramethylpiperazine, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.
-
Molecular weight of 2alpha,3beta,5beta,6alpha-Tetramethylpiperazine
The molecular weight of 2alpha,3beta,5beta,6alpha-Tetramethylpiperazine is available in molecular weight page of 2alpha,3beta,5beta,6alpha-Tetramethylpiperazine, which is calculated as the sum of the atomic masses of each constituent element multiplied by the number of atoms of that element.
-
Chemical formula of 2alpha,3beta,5beta,6alpha-Tetramethylpiperazine
The chemical formula of 2alpha,3beta,5beta,6alpha-Tetramethylpiperazine is given in chemical formula page of 2alpha,3beta,5beta,6alpha-Tetramethylpiperazine, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
-
InChI (IUPAC International Chemical Identifier) information of 2alpha,3beta,5beta,6alpha-Tetramethylpiperazine
An alternative way of expressing structural information in text format is InChI. The full standard InChI of 2alpha,3beta,5beta,6alpha-Tetramethylpiperazine is:
InChI=1S/C8H18N2/c1-5-6(2)10-8(4)7(3)9-5/h5-10H,1-4H3/t5-,6-,7+,8+
It can provide a standard way to encode the molecular information of 2alpha,3beta,5beta,6alpha-Tetramethylpiperazine 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 2alpha,3beta,5beta,6alpha-Tetramethylpiperazine is:
InChIKey=ICGDKKACLISIAM-ODANAHCNSA-N
The InChIKey may allow easier web searches for 2alpha,3beta,5beta,6alpha-Tetramethylpiperazine, but it needs to be linked to the full InChI to get back to the original structure of the 2alpha,3beta,5beta,6alpha-Tetramethylpiperazine since the full standard InChI cannot be reconstructed from the InChIKey.
-
Other names (synonyms) or registry numbers of 2alpha,3beta,5beta,6alpha-Tetramethylpiperazine
The 2alpha,3beta,5beta,6alpha-Tetramethylpiperazine compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 2alpha,3beta,5beta,6alpha-Tetramethylpiperazine including the registry numbers are listed below, if available:
- 2alpha,3beta,5beta,6alpha-Tetramethylpiperazine
2alpha,3beta,5beta,6alpha-Tetramethylpiperazine Identification Summary Frequently Asked Questions (FAQs)
| What’s the 2alpha,3beta,5beta,6alpha-Tetramethylpiperazine formula? |
|---|
| C8H18N2 |
| How many atoms and what elements are included in the 2alpha,3beta,5beta,6alpha-Tetramethylpiperazine molecule? |
| 28 atom(s) - 18 Hydrogen atom(s), 8 Carbon atom(s), and 2 Nitrogen atom(s) |
| How many chemical bonds and what kind of bonds are in the 2alpha,3beta,5beta,6alpha-Tetramethylpiperazine structure? |
| 28 bond(s) - 10 non-H bond(s), 1 six-membered ring(s), and 2 secondary amine(s) (aliphatic) |
| What’s the 2alpha,3beta,5beta,6alpha-Tetramethylpiperazine’s molar mass? |
| 142.24192 g/mol |
| What’s the SMILES structure of 2alpha,3beta,5beta,6alpha-Tetramethylpiperazine? |
| CC1NC(C)C(C)NC1C |
| What’s the InChI code of 2alpha,3beta,5beta,6alpha-Tetramethylpiperazine? |
| InChI=1S/C8H18N2/c1-5-6(2)10-8(4)7(3)9-5/h5-10H,1-4H3/t5-,6-,7+,8+ |
| What’s the InChIKey format of 2alpha,3beta,5beta,6alpha-Tetramethylpiperazine? |
| ICGDKKACLISIAM-ODANAHCNSA-N |
29
The contents of this page can freely be shared if cited as follows:
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).