An official website of the United States government

CID 9575853

PubChem CID
9575853
Structure
CID 9575853_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
852.2 g/mol
Dates
  • Create:
    2006-10-24

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 9575853.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

zinc;(4Z)-4-[(2-hydroxynaphthalen-1-yl)hydrazinylidene]-3-oxonaphthalene-1-sulfonate

2.1.2 InChI

InChI=1S/2C20H14N2O5S.Zn/c2*23-16-10-9-12-5-1-2-6-13(12)19(16)21-22-20-15-8-4-3-7-14(15)18(11-17(20)24)28(25,26)27;/h2*1-11,21,23H,(H,25,26,27);/q;;+2/p-2/b2*22-20-;

2.1.3 InChIKey

NOTTTZFIMNNVKK-SPAPECPESA-L

2.1.4 SMILES

C1=CC=C2C(=C(C=CC2=C1)O)N/N=C/3\C(=O)C=C(C4=CC=CC=C34)S(=O)(=O)[O-].C1=CC=C2C(=C(C=CC2=C1)O)N/N=C/3\C(=O)C=C(C4=CC=CC=C34)S(=O)(=O)[O-].[Zn+2]

2.2 Molecular Formula

C40H26N4O10S2Zn

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
852.2 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
4
Property Name
Hydrogen Bond Acceptor Count
Property Value
14
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
850.038177 g/mol
Property Name
Monoisotopic Mass
Property Value
850.038177 g/mol
Property Name
Topological Polar Surface Area
Property Value
255A^2
Property Name
Heavy Atom Count
Property Value
57
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
772
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
2
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