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CID 24181329

PubChem CID
24181329
Structure
CID 24181329_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
351.3 g/mol
Dates
  • Create:
    2008-02-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 24181329.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

sodium;6-oxo-5-(phenylhydrazinylidene)naphthalene-2-sulfonic acid

2.1.2 InChI

InChI=1S/C16H12N2O4S.Na/c19-15-9-6-11-10-13(23(20,21)22)7-8-14(11)16(15)18-17-12-4-2-1-3-5-12;/h1-10,17H,(H,20,21,22);/q;+1

2.1.3 InChIKey

MWRMYQCXIXUBGJ-UHFFFAOYSA-N

2.1.4 SMILES

C1=CC=C(C=C1)NN=C2C3=C(C=CC2=O)C=C(C=C3)S(=O)(=O)O.[Na+]

2.2 Molecular Formula

C16H12N2NaO4S+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
351.3 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
351.04154732 g/mol
Property Name
Monoisotopic Mass
Property Value
351.04154732 g/mol
Property Name
Topological Polar Surface Area
Property Value
104 A^2
Property Name
Heavy Atom Count
Property Value
24
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
614
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
0
Property Name
Undefined Bond Stereocenter Count
Property Value
1
Property Name
Covalently-Bonded Unit Count
Property Value
2
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS