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CID 6321394

PubChem CID
6321394
Structure
CID 6321394_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
502.4 g/mol
Dates
  • Create:
    2005-11-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 6321394.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

disodium;(3E)-4-oxo-3-[(4-sulfonatonaphthalen-1-yl)hydrazinylidene]naphthalene-1-sulfonate

2.1.2 InChI

InChI=1S/C20H14N2O7S2.2Na/c23-20-15-8-4-3-7-14(15)19(31(27,28)29)11-17(20)22-21-16-9-10-18(30(24,25)26)13-6-2-1-5-12(13)16;;/h1-11,21H,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2/b22-17+;;

2.1.3 InChIKey

OJNIRNOPCQQNRY-JZFXEGLSSA-L

2.1.4 SMILES

C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])N/N=C/3\C=C(C4=CC=CC=C4C3=O)S(=O)(=O)[O-].[Na+].[Na+]

2.2 Molecular Formula

C20H12N2Na2O7S2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
502.4 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
9
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
501.98813164 g/mol
Property Name
Monoisotopic Mass
Property Value
501.98813164 g/mol
Property Name
Topological Polar Surface Area
Property Value
173A^2
Property Name
Heavy Atom Count
Property Value
33
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
965
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
1
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
3
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS