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CID 11036

PubChem CID
11036
Structure
CID 11036_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
327.34 g/mol
Dates
  • Create:
    2005-07-19

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 11036.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

sodium;4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate

2.1.2 InChI

InChI=1S/C14H15N3O3S.Na/c1-17(2)13-7-3-11(4-8-13)15-16-12-5-9-14(10-6-12)21(18,19)20;/h3-10H,1-2H3,(H,18,19,20);/q;+1/p-1

2.1.3 InChIKey

STZCRXQWRGQSJD-UHFFFAOYSA-M

2.1.4 SMILES

CN(C)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)S(=O)(=O)[O-].[Na+]

2.2 Molecular Formula

C14H14N3NaO3S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
327.34 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
327.06535677 g/mol
Property Name
Monoisotopic Mass
Property Value
327.06535677 g/mol
Property Name
Topological Polar Surface Area
Property Value
93.5 A^2
Property Name
Heavy Atom Count
Property Value
22
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
429
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
0
Property Name
Covalently-Bonded Unit Count
Property Value
2
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS