SDF/Mol File of TETRATETRACONTANE (C44H90)
Identification of TETRATETRACONTANE Chemical Compound
| Chemical Formula | C44H90 |
|---|---|
| Molecular Weight | 619.1854 g/mol |
| IUPAC Name | tetratetracontane |
| SMILES String | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC |
| InChI | InChI=1S/C44H90/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-44H2,1-2H3 |
| InChIKey | KMXFZRSJMDYPPG-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of TETRATETRACONTANE 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 TETRATETRACONTANE 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.
Search Another SDF·MOL File
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- Name: ethanol
- CAS #: 64-17-5
- Formula: C2H5OH
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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 TETRATETRACONTANE Molecule
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Chemical structure of TETRATETRACONTANE
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of TETRATETRACONTANE is available in chemical structure page of TETRATETRACONTANE, 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 TETRATETRACONTANE
The molecular weight of TETRATETRACONTANE is available in molecular weight page of TETRATETRACONTANE, 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 TETRATETRACONTANE
The chemical formula of TETRATETRACONTANE is given in chemical formula page of TETRATETRACONTANE, 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 TETRATETRACONTANE
An alternative way of expressing structural information in text format is InChI. The full standard InChI of TETRATETRACONTANE is:
InChI=1S/C44H90/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-44H2,1-2H3
It can provide a standard way to encode the molecular information of TETRATETRACONTANE 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 TETRATETRACONTANE is:
InChIKey=KMXFZRSJMDYPPG-UHFFFAOYSA-N
The InChIKey may allow easier web searches for TETRATETRACONTANE, but it needs to be linked to the full InChI to get back to the original structure of the TETRATETRACONTANE since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of TETRATETRACONTANE
The TETRATETRACONTANE compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of TETRATETRACONTANE including the registry numbers are listed below, if available:
- 1208B570-4CB6-48FD-9F3F-67129C995357
- I14-19547
- C-52526
- Tetratetracontane, purum, >=95.0% (GC)
- 7098-22-8
- n-Tetratetracontane
- MFCD00015268
- ANW-35980
- Tetratetracontane, 99%
- Tetratetracontane, analytical standard
TETRATETRACONTANE Identification Summary Frequently Asked Questions (FAQs)
| What’s the TETRATETRACONTANE formula? |
|---|
| C44H90 |
| How many atoms and what elements are included in the TETRATETRACONTANE molecule? |
| 134 atom(s) - 90 Hydrogen atom(s) and 44 Carbon atom(s) |
| How many chemical bonds and what kind of bonds are in the TETRATETRACONTANE structure? |
| 133 bond(s) - 43 non-H bond(s) and 41 rotatable bond(s) |
| What’s the TETRATETRACONTANE’s molar mass? |
| 619.1854 g/mol |
| What’s the SMILES structure of TETRATETRACONTANE? |
| CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC |
| What’s the InChI code of TETRATETRACONTANE? |
| InChI=1S/C44H90/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-44H2,1-2H3 |
| What’s the InChIKey format of TETRATETRACONTANE? |
| KMXFZRSJMDYPPG-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).