Structure & Deep Data of DNP-PEG2-acid (C13H17N3O8)
Identification of DNP-PEG2-acid Chemical Compound
| Chemical Formula | C13H17N3O8 |
|---|---|
| Molecular Weight | 343.101565 g/mol |
| IUPAC Name | 3-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]propanoic acid |
| SMILES String | OC(=O)CCOCCOCCNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O |
| InChI | InChI=1S/C13H17N3O8/c17-13(18)3-5-23-7-8-24-6-4-14-11-2-1-10(15(19)20)9-12(11)16(21)22/h1-2,9,14H,3-8H2,(H,17,18) |
| InChIKey | ZZALENBFHFRJPM-UHFFFAOYSA-N |
Chemical Structure Description
A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The DNP-PEG2-acid molecule contains a total of 41 bond(s). There are 24 non-H bond(s), 11 multiple bond(s), 12 rotatable bond(s), 5 double bond(s), 6 aromatic bond(s), 1 six-membered ring(s), 1 carboxylic acid(s) (aliphatic), 1 secondary amine(s) (aromatic), 2 nitro group(s) (aromatic), 1 hydroxyl group(s), and 2 ether(s) (aliphatic). Images of the chemical structure of DNP-PEG2-acid are given below:
The 2D chemical structure image of DNP-PEG2-acid is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of DNP-PEG2-acid are implied to be located at the corner(s) and hydrogen atoms attached to carbon atoms are not indicated – each carbon atom is considered to be associated with enough hydrogen atoms to provide the carbon atom with four bonds.
The 3D chemical structure image of DNP-PEG2-acid is based on the ball-and-stick model which displays both the three-dimensional position of the atoms and the bonds between them. The radius of the spheres is therefore smaller than the rod lengths in order to provide a clearer view of the atoms and bonds throughout the chemical structure model of DNP-PEG2-acid. Download structure data file (SDF/MOL) file of this compound.
Interactive 3D Visualization
For a better understanding of the chemical structure, an interactive 3D visualization of DNP-PEG2-acid is provided here.
The DNP-PEG2-acid molecule shown in the visualization screen can be rotated interactively by keep clicking and moving the mouse button. Mouse wheel zoom is available as well – the size of the DNP-PEG2-acid molecule can be increased or decreased by scrolling the mouse wheel.
The information of the atoms, bonds, connectivity and coordinates included in the chemical structure of DNP-PEG2-acid can easily be identified by this visualization. By right-clicking the visualization screen, various other options are available including the visualization of van der Waals surface and exporting to an image 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 DNP-PEG2-acid Molecule
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SMILES (Simplified Molecular-Input Line-Entry System) string of DNP-PEG2-acid
The SMILES string of DNP-PEG2-acid is OC(=O)CCOCCOCCNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the DNP-PEG2-acid.
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Structure Data File (SDF/MOL File) of DNP-PEG2-acid
The structure data file (SDF/MOL File) of DNP-PEG2-acid is available for download in the SDF page of DNP-PEG2-acid, which provides the information about the atoms, bonds, connectivity and coordinates of DNP-PEG2-acid. The DNP-PEG2-acid structure data file can be imported to most of the cheminformatics software systems and applications.
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Chemical formula of DNP-PEG2-acid
The molecular formula of DNP-PEG2-acid is available in chemical formula page of DNP-PEG2-acid, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
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Molecular weight of DNP-PEG2-acid
The molecular weight of DNP-PEG2-acid is available in molecular weight page of DNP-PEG2-acid, which is calculated as the sum of the atomic weights of each constituent element multiplied by the number of atoms of that element in the molecular formula.
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Other names (synonyms) or registry numbers of DNP-PEG2-acid
The DNP-PEG2-acid compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of DNP-PEG2-acid including the various registry numbers, if available:
- BIPG1382
- DNP-PEG2-acid
DNP-PEG2-acid Identification Summary Frequently Asked Questions (FAQs)
| What’s the chemical formula of DNP-PEG2-acid? |
|---|
| C13H17N3O8 |
| How many atoms and what are the elements included the DNP-PEG2-acid molecule? |
| 41 atom(s) - 17 Hydrogen atom(s), 13 Carbon atom(s), 3 Nitrogen atom(s), and 8 Oxygen atom(s) |
| How many chemical bonds and what kind of bonds are included the DNP-PEG2-acid structure? |
| 41 bond(s) - 24 non-H bond(s), 11 multiple bond(s), 12 rotatable bond(s), 5 double bond(s), 6 aromatic bond(s), 1 six-membered ring(s), 1 carboxylic acid(s) (aliphatic), 1 secondary amine(s) (aromatic), 2 nitro group(s) (aromatic), 1 hydroxyl group(s), and 2 ether(s) (aliphatic) |
| What’s the DNP-PEG2-acid’s molecular weight? |
| 343.101565 g/mol |
| What’s the SMILES code of DNP-PEG2-acid? |
| OC(=O)CCOCCOCCNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O |
| What’s the InChI string of DNP-PEG2-acid? |
| InChI=1S/C13H17N3O8/c17-13(18)3-5-23-7-8-24-6-4-14-11-2-1-10(15(19)20)9-12(11)16(21)22/h1-2,9,14H,3-8H2,(H,17,18) |
| What’s the InChIKey code of DNP-PEG2-acid? |
| ZZALENBFHFRJPM-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).