Structure of (S)-ALBUTEROL (C13H21NO3)
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| Chemical Formula | C13H21NO3 |
|---|---|
| Molecular Weight | 239.31074 g/mol |
| IUPAC Name | 4-[(1S)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol |
| SMILES String | CC(C)(C)NCC(O)c1ccc(O)c(CO)c1 |
| InChI | InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3/t12-/m1/s1 |
| InChIKey | NDAUXUAQIAJITI-GFCCVEGCSA-N |
| Citation | CC-DPS (Chemical Compounds Deep Profiling Services; https://www.cc-dps.com) powered by 41 patented QSQN technology based on Quantum Chemistry, Statistical Thermodynamics, Quantitative Structure-Property Relationship (QSPR), and Neural Network. |
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Chemical Structure Description
A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The (S)-ALBUTEROL molecule contains a total of 38 bond(s). There are 17 non-H bond(s), 6 multiple bond(s), 5 rotatable bond(s), 6 aromatic bond(s), 1 six-membered ring(s), 1 secondary amine(s) (aliphatic), 2 hydroxyl group(s), 1 aromatic hydroxyl(s), 1 primary alcohol(s), and 1 secondary alcohol(s). Images of the chemical structure of (S)-ALBUTEROL are given below:
The 2D chemical structure image of (S)-ALBUTEROL is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of (S)-ALBUTEROL 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 (S)-ALBUTEROL 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 (S)-ALBUTEROL. 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 (S)-ALBUTEROL is provided here.
The (S)-ALBUTEROL 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 (S)-ALBUTEROL 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 (S)-ALBUTEROL 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.
Search Another Chemical Structure
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Input example for Ethanol:
- Name: ethanol
- CAS #: 64-17-5
- Formula: C2H5OH
- Smiles: CCO
- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
Additional Information for Identifying (S)-ALBUTEROL Molecule
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SMILES (Simplified Molecular-Input Line-Entry System) string of (S)-ALBUTEROL
The SMILES string of (S)-ALBUTEROL is CC(C)(C)NCC(O)c1ccc(O)c(CO)c1, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the (S)-ALBUTEROL.
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Structure Data File (SDF/MOL File) of (S)-ALBUTEROL
The structure data file (SDF/MOL File) of (S)-ALBUTEROL is available for download in the SDF page of (S)-ALBUTEROL, which provides the information about the atoms, bonds, connectivity and coordinates of (S)-ALBUTEROL. The (S)-ALBUTEROL structure data file can be imported to most of the cheminformatics software systems and applications.
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Chemical formula of (S)-ALBUTEROL
The molecular formula of (S)-ALBUTEROL is available in chemical formula page of (S)-ALBUTEROL, 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 (S)-ALBUTEROL
The molecular weight of (S)-ALBUTEROL is available in molecular weight page of (S)-ALBUTEROL, 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 (S)-ALBUTEROL
The (S)-ALBUTEROL compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of (S)-ALBUTEROL including the various registry numbers, if available:
- 34271-50-6
- (+)-Salbutamol
- (+)-Albuterol
- (s)-salbutamol
- S-(+)-ALBUTEROL
- (S)-ALBUTEROL
(S)-ALBUTEROL Identification Summary Frequently Asked Questions (FAQs)
| What’s the chemical formula of (S)-ALBUTEROL? |
|---|
| C13H21NO3 |
| How many atoms and what are the elements included the (S)-ALBUTEROL molecule? |
| 38 atom(s) - 21 Hydrogen atom(s), 13 Carbon atom(s), 1 Nitrogen atom(s), and 3 Oxygen atom(s) |
| How many chemical bonds and what kind of bonds are included the (S)-ALBUTEROL structure? |
| 38 bond(s) - 17 non-H bond(s), 6 multiple bond(s), 5 rotatable bond(s), 6 aromatic bond(s), 1 six-membered ring(s), 1 secondary amine(s) (aliphatic), 2 hydroxyl group(s), 1 aromatic hydroxyl(s), 1 primary alcohol(s), and 1 secondary alcohol(s) |
| What’s the (S)-ALBUTEROL’s molecular weight? |
| 239.31074 g/mol |
| What’s the SMILES code of (S)-ALBUTEROL? |
| CC(C)(C)NCC(O)c1ccc(O)c(CO)c1 |
| What’s the InChI string of (S)-ALBUTEROL? |
| InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3/t12-/m1/s1 |
| What’s the InChIKey code of (S)-ALBUTEROL? |
| NDAUXUAQIAJITI-GFCCVEGCSA-N |