Structure & Deep Data of Agroclavine (C16H18N2)

Chemical Structure Description

A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The Agroclavine molecule contains a total of 39 bond(s). There are 21 non-H bond(s), 11 multiple bond(s), 1 double bond(s), 10 aromatic bond(s), 1 five-membered ring(s), 3 six-membered ring(s), 2 nine-membered ring(s), 2 ten-membered ring(s), 1 eleven-membered ring(s), 1 tertiary amine(s) (aliphatic), and 1 Pyrrole(s). Images of the chemical structure of Agroclavine are given below:

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

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Additional Information for Identifying Agroclavine Molecule

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

  The SMILES string of Agroclavine is CN1CC(=CC2C1Cc3c[nH]c4cccc2c34)C, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the Agroclavine.

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

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

• Chemical formula of Agroclavine

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

• Molecular weight of Agroclavine

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

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

  • Agroclavine
  • Indolo(4,3-fg)quinoline, 4,6,6a,7,8,10a-hexahydro-7,9-dimethyl-
  • Ergoline, 8,9-didehydro-6,8-dimethyl-
  • AGROCLAVIN
  • 8,9-Didehydro-6,8-dimethylergoline
  • 6,8-dimethyl-8,9-didehydroergoline
  • Lopac-A-206

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Agroclavine Identification Summary Frequently Asked Questions (FAQs)

What’s the chemical formula of Agroclavine?
C16H18N2
How many atoms and what are the elements included the Agroclavine molecule?
36 atom(s) - 18 Hydrogen atom(s), 16 Carbon atom(s), and 2 Nitrogen atom(s)
How many chemical bonds and what kind of bonds are included the Agroclavine structure?
39 bond(s) - 21 non-H bond(s), 11 multiple bond(s), 1 double bond(s), 10 aromatic bond(s), 1 five-membered ring(s), 3 six-membered ring(s), 2 nine-membered ring(s), 2 ten-membered ring(s), 1 eleven-membered ring(s), 1 tertiary amine(s) (aliphatic), and 1 Pyrrole(s)
What’s the Agroclavine’s molecular weight?
238.32752 g/mol
What’s the SMILES code of Agroclavine?
CN1CC(=CC2C1Cc3c[nH]c4cccc2c34)C
What’s the InChI string of Agroclavine?
InChI=1S/C16H18N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-6,8,13,15,17H,7,9H2,1-2H3/t13-,15-/m1/s1
What’s the InChIKey code of Agroclavine?
XJOOMMHNYOJWCZ-UKRRQHHQSA-N

24 The contents of this page can freely be shared if cited as follows:
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).