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Disodium 4,4'-(diazoamino)bis(5-methoxy-2-methylbenzenesulfonate

PubChem CID
119026172
Structure
Disodium 4,4'-(diazoamino)bis(5-methoxy-2-methylbenzenesulfonate_small.png
Disodium 4,4'-(diazoamino)bis(5-methoxy-2-methylbenzenesulfonate_3D_Structure.png
Molecular Formula
Synonyms
  • 8Z012I95DJ
  • Disodium 4,4'-(diazoamino)bis(5-methoxy-2-methylbenzenesulfonate
  • UNII-8Z012I95DJ
  • 58936-26-8
  • Disodium 4,4'-(1-triazene-1,3-diyl)bis(5-methoxy-2-methylbenzene
Molecular Weight
489.4 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2016-05-19
  • Modify:
    2025-01-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Disodium 4,4'-(diazoamino)bis(5-methoxy-2-methylbenzenesulfonate.png

1.2 3D Conformer

3D Conformer of Parent

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

disodium;5-methoxy-4-[2-(2-methoxy-5-methyl-4-sulfonatophenyl)iminohydrazinyl]-2-methylbenzenesulfonate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C16H19N3O8S2.2Na/c1-9-5-11(13(26-3)7-15(9)28(20,21)22)17-19-18-12-6-10(2)16(29(23,24)25)8-14(12)27-4;;/h5-8H,1-4H3,(H,17,18)(H,20,21,22)(H,23,24,25);;/q;2*+1/p-2
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

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

2.1.4 SMILES

CC1=CC(=C(C=C1S(=O)(=O)[O-])OC)NN=NC2=C(C=C(C(=C2)C)S(=O)(=O)[O-])OC.[Na+].[Na+]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C16H17N3Na2O8S2
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 CAS

58936-26-8

2.3.2 UNII

2.3.3 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
489.4 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
11
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
5
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
489.02524542 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
489.02524542 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
186 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
31
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
750
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 2015.09.10)

5 Chemical Vendors

6 Classification

6.1 ChemIDplus

7 Information Sources

  1. ChemIDplus
    Disodium 4,4'-(diazoamino)bis(5-methoxy-2-methylbenzenesulfonate
    https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0058936268
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  2. FDA Global Substance Registration System (GSRS)
    LICENSE
    Unless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.
    https://www.fda.gov/about-fda/about-website/website-policies#linking
    DISODIUM 4,4'-(DIAZOAMINO)BIS(5-METHOXY-2-METHYLBENZENESULFONATE
    https://gsrs.ncats.nih.gov/ginas/app/beta/substances/8Z012I95DJ
  3. Wikidata
    disodium 4,4'-(diazoamino)bis(5-methoxy-2-methylbenzenesulfonate
    https://www.wikidata.org/wiki/Q27271219
  4. PubChem
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