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CID 70498226

PubChem CID
70498226
Structure
CID 70498226_small.png
Molecular Formula
Status
Non-live
Molecular Weight
776.8 g/mol
Dates
  • Create:
    2012-12-01

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 70498226.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

quinolin-1-ium-8-ol;disulfate

2.1.2 InChI

InChI=1S/4C9H7NO.2H2O4S/c4*11-8-5-1-3-7-4-2-6-10-9(7)8;2*1-5(2,3)4/h4*1-6,11H;2*(H2,1,2,3,4)

2.1.3 InChIKey

GWNBOVAZGBNPDR-UHFFFAOYSA-N

2.1.4 SMILES

C1=CC2=C(C(=C1)O)[NH+]=CC=C2.C1=CC2=C(C(=C1)O)[NH+]=CC=C2.C1=CC2=C(C(=C1)O)[NH+]=CC=C2.C1=CC2=C(C(=C1)O)[NH+]=CC=C2.[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-]

2.2 Molecular Formula

C36H32N4O12S2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
776.8 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
8
Property Name
Hydrogen Bond Acceptor Count
Property Value
12
Property Name
Rotatable Bond Count
Property Value
0
Property Name
Exact Mass
Property Value
776.14581482 g/mol
Property Name
Monoisotopic Mass
Property Value
776.14581482 g/mol
Property Name
Topological Polar Surface Area
Property Value
315A^2
Property Name
Heavy Atom Count
Property Value
54
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
200
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
6
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS