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CID 20393398

PubChem CID
20393398
Structure
CID 20393398_small.png
Molecular Formula
Status
Non-live
Molecular Weight
298.18 g/mol
Dates
  • Create:
    2007-12-05

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 20393398.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-pentylisoindol-2-ium-1,3-dione;bromide

2.1.2 InChI

InChI=1S/C13H15NO2.BrH/c1-2-3-6-9-14-12(15)10-7-4-5-8-11(10)13(14)16;/h4-5,7-8H,2-3,6,9H2,1H3;1H

2.1.3 InChIKey

PNMFOPAFCMTJQN-UHFFFAOYSA-N

2.1.4 SMILES

CCCCC[NH+]1C(=O)C2=CC=CC=C2C1=O.[Br-]

2.2 Molecular Formula

C13H16BrNO2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
298.18 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
297.03644 g/mol
Property Name
Monoisotopic Mass
Property Value
297.03644 g/mol
Property Name
Topological Polar Surface Area
Property Value
38.6 A^2
Property Name
Heavy Atom Count
Property Value
17
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
269
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