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Decidium

PubChem CID
129883
Structure
Decidium_small.png
Decidium_3D_Structure.png
Molecular Formula
Synonyms
  • Decidium diiodide
  • 123048-04-4
  • 3,8-Diamino-5,10'-(trimethylammonium)decyl-6-phenyl phenanthridium diiodide
  • 4-Phenanthrenedecanaminium, 1,6-diamino-N,N,N-trimethyl-3-phenyl-, iodide, monohydriodide
  • 10-(1,6-diamino-3-phenylphenanthren-4-yl)decyl-trimethylazanium;iodide;hydroiodide
Molecular Weight
737.5 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-08-08
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Decidium.png

1.2 3D Conformer

3D Conformer of Parent

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

10-(1,6-diamino-3-phenylphenanthren-4-yl)decyl-trimethylazanium;iodide;hydroiodide
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C33H44N3.2HI/c1-36(2,3)22-14-9-7-5-4-6-8-13-17-28-30(25-15-11-10-12-16-25)24-32(35)29-21-19-26-18-20-27(34)23-31(26)33(28)29;;/h10-12,15-16,18-21,23-24H,4-9,13-14,17,22,34-35H2,1-3H3;2*1H/q+1;;/p-1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

RJEYFBQMUHTEAX-UHFFFAOYSA-M
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

C[N+](C)(C)CCCCCCCCCCC1=C2C(=C(C=C1C3=CC=CC=C3)N)C=CC4=C2C=C(C=C4)N.I.[I-]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C33H45I2N3
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

123048-04-4

2.3.2 DSSTox Substance ID

2.3.3 Wikidata

2.4 Synonyms

2.4.1 MeSH Entry Terms

  • 3,8-diamino-5,10'-(trimethylammonium)decyl-6-phenyl phenanthridium diiodide
  • decidium
  • decidium diiodide

2.4.2 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
737.5 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
12
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
737.17029 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
737.17029 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
52 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
38
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
621
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
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 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-Disease Co-Occurrences in Literature

7 Interactions and Pathways

7.1 Chemical-Target Interactions

8 Classification

8.1 MeSH Tree

8.2 ChemIDplus

8.3 EPA DSSTox Classification

9 Information Sources

  1. ChemIDplus
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  2. EPA DSSTox
    10-(1,6-Diamino-3-phenylphenanthren-4-yl)-N,N,N-trimethyldecan-1-aminium iodide--hydrogen iodide (1/1/1)
    https://comptox.epa.gov/dashboard/DTXSID30924361
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  3. Therapeutic Target Database (TTD)
  4. Wikidata
    10-(1,6-Diamino-3-phenylphenanthren-4-yl)-N,N,N-trimethyldecan-1-aminium iodide--hydrogen iodide (1/1/1)
    https://www.wikidata.org/wiki/Q82898515
  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
CONTENTS