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Bis(3-azidopyridinium)-1,10-decane perchlorate

PubChem CID
656711
Structure
Bis(3-azidopyridinium)-1,10-decane perchlorate_small.png
Bis(3-azidopyridinium)-1,10-decane perchlorate_3D_Structure.png
Molecular Formula
Synonyms
  • Bis(3-azidopyridinium)-1,10-decane perchlorate
  • 3-azido-1-[10-(3-azidopyridin-1-ium-1-yl)decyl]pyridin-1-ium;dichloride
  • C13679
  • AC1LCVGB
  • 3-azido-1-(10-(3-azidopyridin-1-ium-1-yl)decyl)pyridin-1-ium;dichloride
Molecular Weight
451.4 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-06-24
  • Modify:
    2025-01-18
Description
Bis(3-azidopyridinium)-1,10-decane perchlorate is an organic molecular entity.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Bis(3-azidopyridinium)-1,10-decane perchlorate.png

1.2 3D Conformer

3D Conformer of Parent

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-azido-1-[10-(3-azidopyridin-1-ium-1-yl)decyl]pyridin-1-ium;dichloride
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C20H28N8.2ClH/c21-25-23-19-11-9-15-27(17-19)13-7-5-3-1-2-4-6-8-14-28-16-10-12-20(18-28)24-26-22;;/h9-12,15-18H,1-8,13-14H2;2*1H/q+2;;/p-2
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

KVRMFYJZXMVCOK-UHFFFAOYSA-L
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

C1=CC(=C[N+](=C1)CCCCCCCCCC[N+]2=CC=CC(=C2)N=[N+]=[N-])N=[N+]=[N-].[Cl-].[Cl-]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C20H28Cl2N8
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 ChEBI ID

2.3.2 KEGG ID

2.3.3 Metabolomics Workbench ID

2.3.4 Wikidata

2.4 Synonyms

2.4.1 MeSH Entry Terms

  • BAPDD
  • bis(3-azidopyridinium)-1,10-decane
  • bis(3-azidopyridinium)-1,10-decane diiodide
  • bis(3-azidopyridinium)-1,10-decane perchlorate

2.4.2 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
451.4 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
13
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
450.1813983 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
450.1813983 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
36.5 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
30
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
466
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
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
0
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
3
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)

5 Chemical Vendors

6 Literature

6.1 Consolidated References

6.2 NLM Curated PubMed Citations

7 Patents

7.1 Depositor-Supplied Patent Identifiers

8 Classification

8.1 MeSH Tree

8.2 ChEBI Ontology

8.3 MolGenie Organic Chemistry Ontology

9 Information Sources

  1. ChEBI
    Bis(3-azidopyridinium)-1,10-decane perchlorate
    https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34574
  2. KEGG
    LICENSE
    Academic users may freely use the KEGG website. Non-academic use of KEGG generally requires a commercial license
    https://www.kegg.jp/kegg/legal.html
  3. Metabolomics Workbench
  4. Wikidata
    Bis(3-azidopyridinium)-1,10-decane perchlorate
    https://www.wikidata.org/wiki/Q27116157
  5. PubChem
  6. 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
    bis(3-azidopyridinium)-1,10-decane
    https://www.ncbi.nlm.nih.gov/mesh/67025610
  7. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS