SDF/Mol File of N,n-dibutylhept-2-yn-1-amine (C15H29N)
Identification of N,n-dibutylhept-2-yn-1-amine Chemical Compound
| Chemical Formula | C15H29N |
|---|---|
| Molecular Weight | 223.39746 g/mol |
| IUPAC Name | dibutyl(hept-2-yn-1-yl)amine |
| SMILES String | CCCCC#CCN(CCCC)CCCC |
| InChI | InChI=1S/C15H29N/c1-4-7-10-11-12-15-16(13-8-5-2)14-9-6-3/h4-10,13-15H2,1-3H3 |
| InChIKey | AECSXMBEZXREIV-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of n,n-dibutylhept-2-yn-1-amine 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 n,n-dibutylhept-2-yn-1-amine 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 N,n-dibutylhept-2-yn-1-amine Molecule
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Chemical structure of n,n-dibutylhept-2-yn-1-amine
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of n,n-dibutylhept-2-yn-1-amine is available in chemical structure page of n,n-dibutylhept-2-yn-1-amine, 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 n,n-dibutylhept-2-yn-1-amine
The molecular weight of n,n-dibutylhept-2-yn-1-amine is available in molecular weight page of n,n-dibutylhept-2-yn-1-amine, 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 n,n-dibutylhept-2-yn-1-amine
The chemical formula of n,n-dibutylhept-2-yn-1-amine is given in chemical formula page of n,n-dibutylhept-2-yn-1-amine, 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 n,n-dibutylhept-2-yn-1-amine
An alternative way of expressing structural information in text format is InChI. The full standard InChI of n,n-dibutylhept-2-yn-1-amine is:
InChI=1S/C15H29N/c1-4-7-10-11-12-15-16(13-8-5-2)14-9-6-3/h4-10,13-15H2,1-3H3
It can provide a standard way to encode the molecular information of n,n-dibutylhept-2-yn-1-amine 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 n,n-dibutylhept-2-yn-1-amine is:
InChIKey=AECSXMBEZXREIV-UHFFFAOYSA-N
The InChIKey may allow easier web searches for n,n-dibutylhept-2-yn-1-amine, but it needs to be linked to the full InChI to get back to the original structure of the n,n-dibutylhept-2-yn-1-amine since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of n,n-dibutylhept-2-yn-1-amine
The n,n-dibutylhept-2-yn-1-amine compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of n,n-dibutylhept-2-yn-1-amine including the registry numbers are listed below, if available:
- AR-1K1825
- 7357-55-3
- (2-Heptynyl)dibutylamine
- dibutylhept-2-ynylamine
- n,n-dibutylhept-2-yn-1-amine
N,n-dibutylhept-2-yn-1-amine Identification Summary Frequently Asked Questions (FAQs)
| What’s the n,n-dibutylhept-2-yn-1-amine formula? |
|---|
| C15H29N |
| How many atoms and what elements are included in the n,n-dibutylhept-2-yn-1-amine molecule? |
| 45 atom(s) - 29 Hydrogen atom(s), 15 Carbon atom(s), and 1 Nitrogen atom(s) |
| How many chemical bonds and what kind of bonds are in the n,n-dibutylhept-2-yn-1-amine structure? |
| 44 bond(s) - 15 non-H bond(s), 1 multiple bond(s), 9 rotatable bond(s), 1 triple bond(s), and 1 tertiary amine(s) (aliphatic) |
| What’s the n,n-dibutylhept-2-yn-1-amine’s molar mass? |
| 223.39746 g/mol |
| What’s the SMILES structure of n,n-dibutylhept-2-yn-1-amine? |
| CCCCC#CCN(CCCC)CCCC |
| What’s the InChI code of n,n-dibutylhept-2-yn-1-amine? |
| InChI=1S/C15H29N/c1-4-7-10-11-12-15-16(13-8-5-2)14-9-6-3/h4-10,13-15H2,1-3H3 |
| What’s the InChIKey format of n,n-dibutylhept-2-yn-1-amine? |
| AECSXMBEZXREIV-UHFFFAOYSA-N |
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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).