Structure & Deep Data of 5-Des[2-(tert-butylamino)] Bambuterol-5-ethylenediol (C14H20N2O6)

Chemical Structure Description

A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The 5-Des[2-(tert-butylamino)] Bambuterol-5-ethylenediol molecule contains a total of 42 bond(s). There are 22 non-H bond(s), 8 multiple bond(s), 6 rotatable bond(s), 2 double bond(s), 6 aromatic bond(s), 1 six-membered ring(s), 2 (thio-) carbamate(s) (aromatic), 2 hydroxyl group(s), 1 primary alcohol(s), and 1 secondary alcohol(s). Images of the chemical structure of 5-Des[2-(tert-butylamino)] Bambuterol-5-ethylenediol are given below:

The 2D chemical structure image of 5-Des[2-(tert-butylamino)] Bambuterol-5-ethylenediol is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of 5-Des[2-(tert-butylamino)] Bambuterol-5-ethylenediol 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 5-Des[2-(tert-butylamino)] Bambuterol-5-ethylenediol 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 5-Des[2-(tert-butylamino)] Bambuterol-5-ethylenediol. Download structure data file (SDF/MOL) file of this compound.

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Additional Information for Identifying 5-Des[2-(tert-butylamino)] Bambuterol-5-ethylenediol Molecule

• SMILES (Simplified Molecular-Input Line-Entry System) string of 5-Des[2-(tert-butylamino)] Bambuterol-5-ethylenediol

  The SMILES string of 5-Des[2-(tert-butylamino)] Bambuterol-5-ethylenediol is CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(c1)C(O)CO, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the 5-Des[2-(tert-butylamino)] Bambuterol-5-ethylenediol.

• Structure Data File (SDF/MOL File) of 5-Des[2-(tert-butylamino)] Bambuterol-5-ethylenediol

  The structure data file (SDF/MOL File) of 5-Des[2-(tert-butylamino)] Bambuterol-5-ethylenediol is available for download in the SDF page of 5-Des[2-(tert-butylamino)] Bambuterol-5-ethylenediol, which provides the information about the atoms, bonds, connectivity and coordinates of 5-Des[2-(tert-butylamino)] Bambuterol-5-ethylenediol. The 5-Des[2-(tert-butylamino)] Bambuterol-5-ethylenediol structure data file can be imported to most of the cheminformatics software systems and applications.

• Chemical formula of 5-Des[2-(tert-butylamino)] Bambuterol-5-ethylenediol

  The molecular formula of 5-Des[2-(tert-butylamino)] Bambuterol-5-ethylenediol is available in chemical formula page of 5-Des[2-(tert-butylamino)] Bambuterol-5-ethylenediol, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.

• Molecular weight of 5-Des[2-(tert-butylamino)] Bambuterol-5-ethylenediol

  The molecular weight of 5-Des[2-(tert-butylamino)] Bambuterol-5-ethylenediol is available in molecular weight page of 5-Des[2-(tert-butylamino)] Bambuterol-5-ethylenediol, 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.

• Other names (synonyms) or registry numbers of 5-Des[2-(tert-butylamino)] Bambuterol-5-ethylenediol

  The 5-Des[2-(tert-butylamino)] Bambuterol-5-ethylenediol compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of 5-Des[2-(tert-butylamino)] Bambuterol-5-ethylenediol including the various registry numbers, if available:

  • 2-Bis-[3 inverted exclamation mark ,5 inverted exclamation mark -(N,N-dimethylcarbamoyloxy)phenyl Ethylenediol
  • Dimethylcarbamic Acid 5-(1,2-Dihydroxyethyl)-1,3-phenylene Ester
  • 5-(1,2-Dihydroxyethyl)-1,3-phenylene bis(dimethylcarbamate)
  • 5-Des[2-(tert-butylamino)] Bambuterol-5-ethylenediol
  • 112935-92-9

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5-Des[2-(tert-butylamino)] Bambuterol-5-ethylenediol Identification Summary Frequently Asked Questions (FAQs)

What’s the chemical formula of 5-Des[2-(tert-butylamino)] Bambuterol-5-ethylenediol?
C14H20N2O6
How many atoms and what are the elements included the 5-Des[2-(tert-butylamino)] Bambuterol-5-ethylenediol molecule?
42 atom(s) - 20 Hydrogen atom(s), 14 Carbon atom(s), 2 Nitrogen atom(s), and 6 Oxygen atom(s)
How many chemical bonds and what kind of bonds are included the 5-Des[2-(tert-butylamino)] Bambuterol-5-ethylenediol structure?
42 bond(s) - 22 non-H bond(s), 8 multiple bond(s), 6 rotatable bond(s), 2 double bond(s), 6 aromatic bond(s), 1 six-membered ring(s), 2 (thio-) carbamate(s) (aromatic), 2 hydroxyl group(s), 1 primary alcohol(s), and 1 secondary alcohol(s)
What’s the 5-Des[2-(tert-butylamino)] Bambuterol-5-ethylenediol’s molecular weight?
312.3184 g/mol
What’s the SMILES code of 5-Des[2-(tert-butylamino)] Bambuterol-5-ethylenediol?
CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(c1)C(O)CO
What’s the InChI string of 5-Des[2-(tert-butylamino)] Bambuterol-5-ethylenediol?
InChI=1S/C14H20N2O6/c1-15(2)13(19)21-10-5-9(12(18)8-17)6-11(7-10)22-14(20)16(3)4/h5-7,12,17-18H,8H2,1-4H3
What’s the InChIKey code of 5-Des[2-(tert-butylamino)] Bambuterol-5-ethylenediol?
AFPBUKWDZAQWFJ-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).