Structure & Deep Data of Ligularine (C19H27NO7)

Chemical Structure Description

A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The Ligularine molecule contains a total of 56 bond(s). There are 29 non-H bond(s), 4 multiple bond(s), 1 rotatable bond(s), 4 double bond(s), 2 five-membered ring(s), 1 eight-membered ring(s), 1 twelve-membered ring(s), 2 ester(s) (aliphatic), 1 positively charged N, 1 quaternary N, 2 hydroxyl group(s), 1 primary alcohol(s), 1 tertiary alcohol(s), and 1 Pyrrolidine(s). Images of the chemical structure of Ligularine are given below:

The 2D chemical structure image of Ligularine is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of Ligularine 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 Ligularine 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 Ligularine. Download structure data file (SDF/MOL) file of this compound.

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Additional Information for Identifying Ligularine Molecule

• SMILES (Simplified Molecular-Input Line-Entry System) string of Ligularine

  The SMILES string of Ligularine is CC=C1CC(C)C(O)(CO)C(=O)OCC2=CC[N+]3(C)CCC(OC1=O)C23[O-], which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the Ligularine.

• Structure Data File (SDF/MOL File) of Ligularine

  The structure data file (SDF/MOL File) of Ligularine is available for download in the SDF page of Ligularine, which provides the information about the atoms, bonds, connectivity and coordinates of Ligularine. The Ligularine structure data file can be imported to most of the cheminformatics software systems and applications.

• Chemical formula of Ligularine

  The molecular formula of Ligularine is available in chemical formula page of Ligularine, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.

• Molecular weight of Ligularine

  The molecular weight of Ligularine is available in molecular weight page of Ligularine, 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 Ligularine

  The Ligularine compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of Ligularine including the various registry numbers, if available:

  • Ligularine

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Ligularine Identification Summary Frequently Asked Questions (FAQs)

What’s the chemical formula of Ligularine?
C19H27NO7
How many atoms and what are the elements included the Ligularine molecule?
54 atom(s) - 27 Hydrogen atom(s), 19 Carbon atom(s), 1 Nitrogen atom(s), and 7 Oxygen atom(s)
How many chemical bonds and what kind of bonds are included the Ligularine structure?
56 bond(s) - 29 non-H bond(s), 4 multiple bond(s), 1 rotatable bond(s), 4 double bond(s), 2 five-membered ring(s), 1 eight-membered ring(s), 1 twelve-membered ring(s), 2 ester(s) (aliphatic), 1 positively charged N, 1 quaternary N, 2 hydroxyl group(s), 1 primary alcohol(s), 1 tertiary alcohol(s), and 1 Pyrrolidine(s)
What’s the Ligularine’s molecular weight?
381.42018 g/mol
What’s the SMILES code of Ligularine?
CC=C1CC(C)C(O)(CO)C(=O)OCC2=CC[N+]3(C)CCC(OC1=O)C23[O-]
What’s the InChI string of Ligularine?
InChI=1S/C19H27NO7/c1-4-13-9-12(2)18(24,11-21)17(23)26-10-14-5-7-20(3)8-6-15(19(14,20)25)27-16(13)22/h4-5,12,15,21,24H,6-11H2,1-3H3/b13-4-/t12-,15-,18-,19?,20?/m1/s1
What’s the InChIKey code of Ligularine?
SORBEBSFUNUXGW-XDIYXNJNSA-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).