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1,5-Bis(4-bromophenyl)-1,5-diazocane-3,7-diol

PubChem CID
317365
Structure
1,5-Bis(4-bromophenyl)-1,5-diazocane-3,7-diol_small.png
1,5-Bis(4-bromophenyl)-1,5-diazocane-3,7-diol_3D_Structure.png
Molecular Formula
Synonyms
  • 61361-12-4
  • 1,5-bis(4-bromophenyl)-1,5-diazocane-3,7-diol
  • NSC248959
  • DTXSID70312021
  • NSC-248959
Molecular Weight
456.2 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-03-26
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
1,5-Bis(4-bromophenyl)-1,5-diazocane-3,7-diol.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1,5-bis(4-bromophenyl)-1,5-diazocane-3,7-diol
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C18H20Br2N2O2/c19-13-1-5-15(6-2-13)21-9-17(23)11-22(12-18(24)10-21)16-7-3-14(20)4-8-16/h1-8,17-18,23-24H,9-12H2
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

KGSKMDMDVJISLR-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

C1C(CN(CC(CN1C2=CC=C(C=C2)Br)O)C3=CC=C(C=C3)Br)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C18H20Br2N2O2
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

61361-12-4

2.3.2 DSSTox Substance ID

2.3.3 NSC Number

2.3.4 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
456.2 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
3.8
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
455.98710 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
453.98915 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
46.9 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
24
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
337
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
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
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

5 Chemical Vendors

6 Biological Test Results

6.1 BioAssay Results

7 Information Sources

  1. DTP/NCI
    LICENSE
    Unless otherwise indicated, all text within NCI products is free of copyright and may be reused without our permission. Credit the National Cancer Institute as the source.
    https://www.cancer.gov/policies/copyright-reuse
  2. EPA DSSTox
    1,5-bis(4-bromophenyl)-1,5-diazocane-3,7-diol
    https://comptox.epa.gov/dashboard/DTXSID70312021
  3. Wikidata
    1,5-bis(4-bromophenyl)-1,5-diazocane-3,7-diol
    https://www.wikidata.org/wiki/Q82062310
  4. PubChem
CONTENTS