[(E)-7-iodohept-6-enyl]-triphenylphosphanium bromide

C25H27BrIP — CID 11092959

IUPAC[(E)-7-iodohept-6-enyl]-triphenylphosphanium bromide
SMILESI/C=C/CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C25H27IP.BrH/c26-21-13-2-1-3-14-22-27(23-15-7-4-8-16-23,24-17-9-5-10-18-24)25-19-11-6-12-20-25;/h4-13,15-21H,1-3,14,22H2;1H/q+1;/p-1/b21-13+;
InChIKeyHCLHYQDIRIJURN-PGCULMPHSA-M
MW565.27 g/mol
LogP3.49
Rot. Bonds9

About [(E)-7-iodohept-6-enyl]-triphenylphosphanium bromide

[(E)-7-iodohept-6-enyl]-triphenylphosphanium bromide (PubChem CID 11092959) has the molecular formula C25H27BrIP and a molecular weight of 565.27 g/mol. Its IUPAC name is [(E)-7-iodohept-6-enyl]-triphenylphosphanium bromide.

Molecular Properties

Compound Name[(E)-7-iodohept-6-enyl]-triphenylphosphanium bromide
PubChem CID11092959
Molecular FormulaC25H27BrIP
Molecular Weight565.27 g/mol
Exact Mass564.01
IUPAC Name[(E)-7-iodohept-6-enyl]-triphenylphosphanium bromide
SMILESI/C=C/CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C25H27IP.BrH/c26-21-13-2-1-3-14-22-27(23-15-7-4-8-16-23,24-17-9-5-10-18-24)25-19-11-6-12-20-25;/h4-13,15-21H,1-3,14,22H2;1H/q+1;/p-1/b21-13+;
InChIKeyHCLHYQDIRIJURN-PGCULMPHSA-M
XLogP3.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.27
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

triphenyl(7-triphenylphosphaniumylheptyl)phosphanium dibromide
CID 19082496
triphenyl-[(Z)-tetradec-7-enyl]phosphanium
CID 42631990
[(12E,24E,36E,48E,60E)-hexahexaconta-12,24,36,48,60-pentaenyl]-triphenylphosphanium
CID 10796462
[(6E,12E)-nonadeca-6,12,18-trienyl]-triphenylphosphanium
CID 101375603
oct-7-enyl(triphenyl)phosphanium bromide
CID 22627871
[(E)-pentadec-4-enyl]-triphenylphosphanium iodide
CID 10698794
triphenyl(undec-10-enyl)phosphanium
CID 3716115
deca-4,8-dienyl(triphenyl)phosphanium
CID 173274307
triphenyl(3-triphenylphosphaniumylpropyl)phosphanium;hydrobromide
CID 22210440
triphenyl(2-triphenylphosphaniumylethyl)phosphanium dibromide
CID 2785215
[(E)-23-(1,3-dioxolan-2-yl)tricos-12-enyl]-triphenylphosphanium
CID 10794749
12-iodododec-2-enyl(triphenyl)phosphanium
CID 174231296

Frequently Asked Questions

What is the IUPAC name of [(E)-7-iodohept-6-enyl]-triphenylphosphanium bromide?
The IUPAC name of [(E)-7-iodohept-6-enyl]-triphenylphosphanium bromide (CID 11092959) is [(E)-7-iodohept-6-enyl]-triphenylphosphanium bromide.
What is the SMILES notation for [(E)-7-iodohept-6-enyl]-triphenylphosphanium bromide?
The canonical SMILES for [(E)-7-iodohept-6-enyl]-triphenylphosphanium bromide is I/C=C/CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-].
What is the InChIKey of [(E)-7-iodohept-6-enyl]-triphenylphosphanium bromide?
The InChIKey is HCLHYQDIRIJURN-PGCULMPHSA-M. The full InChI is InChI=1S/C25H27IP.BrH/c26-21-13-2-1-3-14-22-27(23-15-7-4-8-16-23,24-17-9-5-10-18-24)25-19-11-6-12-20-25;/h4-13,15-21H,1-3,14,22H2;1H/q+1;/p-1/b21-13+;.
What are the key properties of [(E)-7-iodohept-6-enyl]-triphenylphosphanium bromide?
[(E)-7-iodohept-6-enyl]-triphenylphosphanium bromide has a molecular weight of 565.27 g/mol, XLogP of 3.49, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-7-iodohept-6-enyl]-triphenylphosphanium bromide is sourced from PubChem (CID 11092959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).