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Di-N',N''-methylglyoxal bis(guanylhydrazone)

PubChem CID
9578322
Structure
Di-N',N''-methylglyoxal bis(guanylhydrazone)_small.png
Di-N',N''-methylglyoxal bis(guanylhydrazone)_3D_Structure.png
Molecular Formula
Synonyms
  • 66002-86-6
  • Di-N',N''-methylglyoxal bis(guanylhydrazone)
  • 2,2'-(1,2-Ethanediylidene)bis(N-methylhydrazinecarboximidamide)
  • 2-methyl-1-[(E)-[(2E)-2-[(N'-methylcarbamimidoyl)hydrazinylidene]ethylidene]amino]guanidine
  • TGBG
Molecular Weight
198.23 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2006-10-24
  • Modify:
    2025-01-25

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Di-N',N''-methylglyoxal bis(guanylhydrazone).png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-methyl-1-[(E)-[(2E)-2-[(N'-methylcarbamimidoyl)hydrazinylidene]ethylidene]amino]guanidine
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C6H14N8/c1-9-5(7)13-11-3-4-12-14-6(8)10-2/h3-4H,1-2H3,(H3,7,9,13)(H3,8,10,14)/b11-3+,12-4+
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

XVHFYXUZDNPTAB-HMMKTVFPSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

CN=C(N/N=C/C=N/NC(=NC)N)N
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C6H14N8
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 CAS

66002-86-6

2.4 Synonyms

2.4.1 MeSH Entry Terms

  • di-N',N''-methylglyoxal bis(guanylhydrazone)
  • di-N',N''-methylglyoxal bis(guanylhydrazone) dihydrochloride
  • TGBG

2.4.2 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
198.23 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
-1.6
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
198.13414248 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
198.13414248 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
126 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
14
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
235
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
2
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

5 Chemical Vendors

6 Literature

6.1 Consolidated References

6.2 NLM Curated PubMed Citations

6.3 Chemical Co-Occurrences in Literature

6.4 Chemical-Gene Co-Occurrences in Literature

6.5 Chemical-Disease Co-Occurrences in Literature

7 Classification

7.1 MeSH Tree

7.2 ChemIDplus

8 Information Sources

  1. ChemIDplus
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  2. PubChem
  3. Medical Subject Headings (MeSH)
    LICENSE
    Works produced by the U.S. government are not subject to copyright protection in the United States. Any such works found on National Library of Medicine (NLM) Web sites may be freely used or reproduced without permission in the U.S.
    https://www.nlm.nih.gov/copyright.html
    di-N',N''-methylglyoxal bis(guanylhydrazone)
    https://www.ncbi.nlm.nih.gov/mesh/67021999
CONTENTS