SDF/Mol File of Bis(5-hydroxypentyl)amine (C10H23NO2)
Identification of Bis(5-hydroxypentyl)amine Chemical Compound
| Chemical Formula | C10H23NO2 |
|---|---|
| Molecular Weight | 189.29512 g/mol |
| IUPAC Name | 5-[(5-hydroxypentyl)amino]pentan-1-ol |
| SMILES String | OCCCCCNCCCCCO |
| InChI | InChI=1S/C10H23NO2/c12-9-5-1-3-7-11-8-4-2-6-10-13/h11-13H,1-10H2 |
| InChIKey | YELBDMQEYQPIDK-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of bis(5-hydroxypentyl)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 bis(5-hydroxypentyl)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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- Name: ethanol
- CAS #: 64-17-5
- Formula: C2H5OH
- Smiles: CCO
- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying Bis(5-hydroxypentyl)amine Molecule
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Chemical structure of bis(5-hydroxypentyl)amine
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of bis(5-hydroxypentyl)amine is available in chemical structure page of bis(5-hydroxypentyl)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 bis(5-hydroxypentyl)amine
The molecular weight of bis(5-hydroxypentyl)amine is available in molecular weight page of bis(5-hydroxypentyl)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 bis(5-hydroxypentyl)amine
The chemical formula of bis(5-hydroxypentyl)amine is given in chemical formula page of bis(5-hydroxypentyl)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 bis(5-hydroxypentyl)amine
An alternative way of expressing structural information in text format is InChI. The full standard InChI of bis(5-hydroxypentyl)amine is:
InChI=1S/C10H23NO2/c12-9-5-1-3-7-11-8-4-2-6-10-13/h11-13H,1-10H2
It can provide a standard way to encode the molecular information of bis(5-hydroxypentyl)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 bis(5-hydroxypentyl)amine is:
InChIKey=YELBDMQEYQPIDK-UHFFFAOYSA-N
The InChIKey may allow easier web searches for bis(5-hydroxypentyl)amine, but it needs to be linked to the full InChI to get back to the original structure of the bis(5-hydroxypentyl)amine since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of bis(5-hydroxypentyl)amine
The bis(5-hydroxypentyl)amine compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of bis(5-hydroxypentyl)amine including the registry numbers are listed below, if available:
- 5,5'-Iminobis(1-pentanol)
- 34891-25-3
- bis(5-hydroxypentyl)amine
Bis(5-hydroxypentyl)amine Identification Summary Frequently Asked Questions (FAQs)
| What’s the bis(5-hydroxypentyl)amine formula? |
|---|
| C10H23NO2 |
| How many atoms and what elements are included in the bis(5-hydroxypentyl)amine molecule? |
| 36 atom(s) - 23 Hydrogen atom(s), 10 Carbon atom(s), 1 Nitrogen atom(s), and 2 Oxygen atom(s) |
| How many chemical bonds and what kind of bonds are in the bis(5-hydroxypentyl)amine structure? |
| 35 bond(s) - 12 non-H bond(s), 10 rotatable bond(s), 1 secondary amine(s) (aliphatic), 2 hydroxyl group(s), and 2 primary alcohol(s) |
| What’s the bis(5-hydroxypentyl)amine’s molar mass? |
| 189.29512 g/mol |
| What’s the SMILES structure of bis(5-hydroxypentyl)amine? |
| OCCCCCNCCCCCO |
| What’s the InChI code of bis(5-hydroxypentyl)amine? |
| InChI=1S/C10H23NO2/c12-9-5-1-3-7-11-8-4-2-6-10-13/h11-13H,1-10H2 |
| What’s the InChIKey format of bis(5-hydroxypentyl)amine? |
| YELBDMQEYQPIDK-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).