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CID 546522

PubChem CID
546522
Structure
CID 546522_small.png
CID 546522_3D_Structure.png
Molecular Formula
Molecular Weight
514.4 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-03-27
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 546522.png

1.2 3D Conformer

3D Conformer of Parent

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-heptyl-4-(1-heptylpyridin-1-ium-4-yl)pyridin-1-ium;dibromide
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C24H38N2.2BrH/c1-3-5-7-9-11-17-25-19-13-23(14-20-25)24-15-21-26(22-16-24)18-12-10-8-6-4-2;;/h13-16,19-22H,3-12,17-18H2,1-2H3;2*1H/q+2;;/p-2
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

VRXAJMCFEOESJO-UHFFFAOYSA-L
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

CCCCCCC[N+]1=CC=C(C=C1)C2=CC=[N+](C=C2)CCCCCCC.[Br-].[Br-]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C24H38Br2N2
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Other Identifiers

2.3.1 Wikidata

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
514.4 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 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
11
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
514.13812 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
512.14017 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
7.8 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
28
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
293
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
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
3
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.05.07)

4 Spectral Information

4.1 1D NMR Spectra

4.1.1 1H NMR Spectra

Instrument Name
Varian CFT-20
Copyright
Copyright © 2009-2024 John Wiley & Sons, Inc. All Rights Reserved.
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4.2 IR Spectra

4.2.1 FTIR Spectra

Technique
KBr WAFER
Source of Sample
Aldrich Chemical Company, Inc., Milwaukee, Wisconsin
Catalog Number
18085-8
Copyright
Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
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4.2.2 ATR-IR Spectra

Source of Sample
Aldrich
Catalog Number
180858
Copyright
Copyright © 2018-2024 Sigma-Aldrich Co. LLC. - Database Compilation Copyright © 2018-2024 John Wiley & Sons, Inc. All Rights Reserved.
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4.3 Raman Spectra

Catalog Number
180858
Copyright
Copyright © 2017-2024 Sigma-Aldrich Co. LLC. - Database Compilation Copyright © 2017-2024 John Wiley & Sons, Inc. All Rights Reserved.
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6 Patents

6.1 Chemical Co-Occurrences in Patents

6.2 Chemical-Disease Co-Occurrences in Patents

6.3 Chemical-Gene Co-Occurrences in Patents

7 Information Sources

  1. SpectraBase
    1,1'-diheptyl-4,4'-bipyridinium dibromide
    https://spectrabase.com/spectrum/IpNepvmppwj
    1,1'-DIHEPTYL-4,4'-BIPYRIDINIUM DIBROMIDE
    https://spectrabase.com/spectrum/JxIYct6bRPp
    1,1'-Diheptyl-4,4'-bipyridinium dibromide
    https://spectrabase.com/spectrum/FZkv23fQkbq
    1,1'-Diheptyl-4,4'-bipyridinium dibromide
    https://spectrabase.com/spectrum/IKmwl2jbC5F
  2. Wikidata
    1,1'-Diheptyl-4,4'-bipyridinium dibromide
    https://www.wikidata.org/wiki/Q81987319
  3. PubChem
CONTENTS