Structure & Deep Data of Alpha-Obscurine (C17H26N2O)
Identification of Alpha-Obscurine Chemical Compound
| Chemical Formula | C17H26N2O |
|---|---|
| Molecular Weight | 274.40114 g/mol |
| IUPAC Name | (1S,9R,10R,16R)-14,16-dimethyl-6,14-diazatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadec-2(7)-en-5-one |
| SMILES String | CC2CC3CC1=C(CCC(=O)N1)C4(C2)C3CCCN4C |
| InChI | InChI=1S/C17H26N2O/c1-11-8-12-9-15-14(5-6-16(20)18-15)17(10-11)13(12)4-3-7-19(17)2/h11-13H,3-10H2,1-2H3,(H,18,20)/t11-,12+,13-,17-/m1/s1 |
| InChIKey | HXJHQEWSHQXRPH-IPJQOSJUSA-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 alpha-Obscurine molecule contains a total of 49 bond(s). There are 23 non-H bond(s), 2 multiple bond(s), 2 double bond(s), 4 six-membered ring(s), 1 eight-membered ring(s), 3 ten-membered ring(s), 1 twelve-membered ring(s), 1 secondary amide(s) (aliphatic), and 1 tertiary amine(s) (aliphatic). Images of the chemical structure of alpha-Obscurine are given below:
The 2D chemical structure image of alpha-Obscurine is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of alpha-Obscurine 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 alpha-Obscurine 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 alpha-Obscurine. 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 alpha-Obscurine is provided here.
The alpha-Obscurine 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 alpha-Obscurine 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 alpha-Obscurine 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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Additional Information for Identifying Alpha-Obscurine Molecule
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SMILES (Simplified Molecular-Input Line-Entry System) string of alpha-Obscurine
The SMILES string of alpha-Obscurine is CC2CC3CC1=C(CCC(=O)N1)C4(C2)C3CCCN4C, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the alpha-Obscurine.
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Structure Data File (SDF/MOL File) of alpha-Obscurine
The structure data file (SDF/MOL File) of alpha-Obscurine is available for download in the SDF page of alpha-Obscurine, which provides the information about the atoms, bonds, connectivity and coordinates of alpha-Obscurine. The alpha-Obscurine structure data file can be imported to most of the cheminformatics software systems and applications.
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Chemical formula of alpha-Obscurine
The molecular formula of alpha-Obscurine is available in chemical formula page of alpha-Obscurine, 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 alpha-Obscurine
The molecular weight of alpha-Obscurine is available in molecular weight page of alpha-Obscurine, 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 alpha-Obscurine
The alpha-Obscurine compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of alpha-Obscurine including the various registry numbers, if available:
- (1R,9S,10R,16R)-14,16-dimethyl-6,14-diazatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadec-2(7)-en-5-one
- 596-55-4
- alpha-Obscurine
Alpha-Obscurine Identification Summary Frequently Asked Questions (FAQs)
| What’s the chemical formula of alpha-Obscurine? |
|---|
| C17H26N2O |
| How many atoms and what are the elements included the alpha-Obscurine molecule? |
| 46 atom(s) - 26 Hydrogen atom(s), 17 Carbon atom(s), 2 Nitrogen atom(s), and 1 Oxygen atom(s) |
| How many chemical bonds and what kind of bonds are included the alpha-Obscurine structure? |
| 49 bond(s) - 23 non-H bond(s), 2 multiple bond(s), 2 double bond(s), 4 six-membered ring(s), 1 eight-membered ring(s), 3 ten-membered ring(s), 1 twelve-membered ring(s), 1 secondary amide(s) (aliphatic), and 1 tertiary amine(s) (aliphatic) |
| What’s the alpha-Obscurine’s molecular weight? |
| 274.40114 g/mol |
| What’s the SMILES code of alpha-Obscurine? |
| CC2CC3CC1=C(CCC(=O)N1)C4(C2)C3CCCN4C |
| What’s the InChI string of alpha-Obscurine? |
| InChI=1S/C17H26N2O/c1-11-8-12-9-15-14(5-6-16(20)18-15)17(10-11)13(12)4-3-7-19(17)2/h11-13H,3-10H2,1-2H3,(H,18,20)/t11-,12+,13-,17-/m1/s1 |
| What’s the InChIKey code of alpha-Obscurine? |
| HXJHQEWSHQXRPH-IPJQOSJUSA-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).