An official website of the United States government

Potassium;6-chloro-2-(3,4-dimethylphenyl)quinoline-4-carboxylate

PubChem CID
23686847
Structure
Potassium;6-chloro-2-(3,4-dimethylphenyl)quinoline-4-carboxylate_small.png
Potassium;6-chloro-2-(3,4-dimethylphenyl)quinoline-4-carboxylate_3D_Structure.png
Molecular Formula
Synonyms
  • AKOS003270449
  • AKOS003757895
Molecular Weight
349.8 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2008-02-05
  • Modify:
    2025-01-25

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Potassium;6-chloro-2-(3,4-dimethylphenyl)quinoline-4-carboxylate.png

1.2 3D Conformer

3D Conformer of Parent

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

potassium;6-chloro-2-(3,4-dimethylphenyl)quinoline-4-carboxylate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C18H14ClNO2.K/c1-10-3-4-12(7-11(10)2)17-9-15(18(21)22)14-8-13(19)5-6-16(14)20-17;/h3-9H,1-2H3,(H,21,22);/q;+1/p-1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

GIGVMKQRVKBZBI-UHFFFAOYSA-M
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CC1=C(C=C(C=C1)C2=NC3=C(C=C(C=C3)Cl)C(=C2)C(=O)[O-])C.[K+]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C18H13ClKNO2
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
349.8 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
349.0271878 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
349.0271878 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
53 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
23
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
422
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
2
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2010.01.29)

4 Spectral Information

4.1 1D NMR Spectra

4.1.1 1H NMR Spectra

Copyright
Copyright © 2016-2024 Chemical Block, Russia, Leninsky Prospect 47 - Database Compilation Copyright © 2016-2021 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Thumbnail

6 Chemical Vendors

7 Information Sources

  1. SpectraBase
    potassium 6-chloro-2-(3,4-dimethylphenyl)-4-quinolinecarboxylate
    https://spectrabase.com/spectrum/1bM1gWGTP8a
  2. PubChem
CONTENTS