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(6-Phthalimidohexyl)triphenylphosphonium bromide

PubChem CID
57347786
Structure
(6-Phthalimidohexyl)triphenylphosphonium bromide_small.png
(6-Phthalimidohexyl)triphenylphosphonium bromide_3D_Structure.png
Molecular Formula
Synonyms
  • 129789-59-9
  • (6-PHTHALIMIDOHEXYL)TRIPHENYLPHOSPHONIUM BROMIDE
  • 6-(1,3-dioxoisoindol-2-yl)hexyl-triphenylphosphanium;bromide
  • Phosphonium, [6-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)hexyl]triphenyl-, bromide (1:1)
  • (6-(1,3-Dioxoisoindolin-2-yl)hexyl)triphenylphosphonium bromide
Molecular Weight
572.5 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2012-07-12
  • Modify:
    2024-12-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
(6-Phthalimidohexyl)triphenylphosphonium bromide.png

1.2 3D Conformer

3D Conformer of Parent

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

6-(1,3-dioxoisoindol-2-yl)hexyl-triphenylphosphanium;bromide
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C32H31NO2P.BrH/c34-31-29-22-12-13-23-30(29)32(35)33(31)24-14-1-2-15-25-36(26-16-6-3-7-17-26,27-18-8-4-9-19-27)28-20-10-5-11-21-28;/h3-13,16-23H,1-2,14-15,24-25H2;1H/q+1;/p-1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

SQTSHQQNNSLBJE-UHFFFAOYSA-M
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

C1=CC=C(C=C1)[P+](CCCCCCN2C(=O)C3=CC=CC=C3C2=O)(C4=CC=CC=C4)C5=CC=CC=C5.[Br-]
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)

2.2 Molecular Formula

C32H31BrNO2P
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

129789-59-9

2.3.2 DSSTox Substance ID

2.3.3 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
572.5 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
10
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
571.12758 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
571.12758 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
37.4Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
37
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
650
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
2
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

5 Chemical Vendors

6 Patents

6.1 Depositor-Supplied Patent Identifiers

6.2 Chemical Co-Occurrences in Patents

7 Information Sources

  1. EPA DSSTox
    [6-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)hexyl](triphenyl)phosphanium bromide
    https://comptox.epa.gov/dashboard/DTXSID40721484
  2. Wikidata
    [6-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)hexyl](triphenyl)phosphanium bromide
    https://www.wikidata.org/wiki/Q82660439
  3. PubChem
CONTENTS