9-acetyloxynonyl(triphenyl)phosphanium bromide

C29H36BrO2P — CID 11092632

IUPAC9-acetyloxynonyl(triphenyl)phosphanium bromide
SMILESCC(=O)OCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C29H36O2P.BrH/c1-26(30)31-24-16-5-3-2-4-6-17-25-32(27-18-10-7-11-19-27,28-20-12-8-13-21-28)29-22-14-9-15-23-29;/h7-15,18-23H,2-6,16-17,24-25H2,1H3;1H/q+1;/p-1
InChIKeyVYDQYJDOFSEJES-UHFFFAOYSA-M
MW527.48 g/mol
LogP3.28
Rot. Bonds13

About 9-acetyloxynonyl(triphenyl)phosphanium bromide

9-acetyloxynonyl(triphenyl)phosphanium bromide (PubChem CID 11092632) has the molecular formula C29H36BrO2P and a molecular weight of 527.48 g/mol. Its IUPAC name is 9-acetyloxynonyl(triphenyl)phosphanium bromide.

Molecular Properties

Compound Name9-acetyloxynonyl(triphenyl)phosphanium bromide
PubChem CID11092632
Molecular FormulaC29H36BrO2P
Molecular Weight527.48 g/mol
Exact Mass526.16
IUPAC Name9-acetyloxynonyl(triphenyl)phosphanium bromide
SMILESCC(=O)OCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C29H36O2P.BrH/c1-26(30)31-24-16-5-3-2-4-6-17-25-32(27-18-10-7-11-19-27,28-20-12-8-13-21-28)29-22-14-9-15-23-29;/h7-15,18-23H,2-6,16-17,24-25H2,1H3;1H/q+1;/p-1
InChIKeyVYDQYJDOFSEJES-UHFFFAOYSA-M
XLogP3.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.48
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methylprop-2-enoyloxy)propyl-triphenylphosphanium bromide
CID 175823134
triphenyl(7-triphenylphosphaniumylheptyl)phosphanium dibromide
CID 19082496
10-(carbamoylamino)oxydecyl-triphenylphosphanium
CID 174155032
18-(carbamoylamino)oxyoctadecyl-triphenylphosphanium
CID 171409767
20-(carbamoylamino)oxyicosyl-triphenylphosphanium
CID 174155052
(8-ethoxy-8-oxooctyl)-triphenylphosphanium bromide
CID 20534497
3-benzoyloxypropyl(triphenyl)phosphanium;hydrobromide
CID 126958911
4-methoxybutyl(triphenyl)phosphanium
CID 86618875
(6-ethoxy-6-oxohexyl)-triphenylphosphanium
CID 10345272
(15-methoxy-15-oxopentadecyl)-triphenylphosphanium
CID 10508386
6-phenoxyhexyl(triphenyl)phosphanium
CID 71515133
11-acetyloxyundecyl acetate
CID 87784419

Frequently Asked Questions

What is the IUPAC name of 9-acetyloxynonyl(triphenyl)phosphanium bromide?
The IUPAC name of 9-acetyloxynonyl(triphenyl)phosphanium bromide (CID 11092632) is 9-acetyloxynonyl(triphenyl)phosphanium bromide.
What is the SMILES notation for 9-acetyloxynonyl(triphenyl)phosphanium bromide?
The canonical SMILES for 9-acetyloxynonyl(triphenyl)phosphanium bromide is CC(=O)OCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-].
What is the InChIKey of 9-acetyloxynonyl(triphenyl)phosphanium bromide?
The InChIKey is VYDQYJDOFSEJES-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H36O2P.BrH/c1-26(30)31-24-16-5-3-2-4-6-17-25-32(27-18-10-7-11-19-27,28-20-12-8-13-21-28)29-22-14-9-15-23-29;/h7-15,18-23H,2-6,16-17,24-25H2,1H3;1H/q+1;/p-1.
What are the key properties of 9-acetyloxynonyl(triphenyl)phosphanium bromide?
9-acetyloxynonyl(triphenyl)phosphanium bromide has a molecular weight of 527.48 g/mol, XLogP of 3.28, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-acetyloxynonyl(triphenyl)phosphanium bromide is sourced from PubChem (CID 11092632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).