tetraoctylphosphanium bromide

C32H68BrP — CID 3015167

IUPACtetraoctylphosphanium bromide
SMILESCCCCCCCC[P+](CCCCCCCC)(CCCCCCCC)CCCCCCCC.[Br-]
InChIInChI=1S/C32H68P.BrH/c1-5-9-13-17-21-25-29-33(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4;/h5-32H2,1-4H3;1H/q+1;/p-1
InChIKeyQVBRLOSUBRKEJW-UHFFFAOYSA-M
MW563.77 g/mol
LogP9.45
Rot. Bonds28

About tetraoctylphosphanium bromide

tetraoctylphosphanium bromide (PubChem CID 3015167) has the molecular formula C32H68BrP and a molecular weight of 563.77 g/mol. Its IUPAC name is tetraoctylphosphanium bromide.

Molecular Properties

Compound Nametetraoctylphosphanium bromide
PubChem CID3015167
Molecular FormulaC32H68BrP
Molecular Weight563.77 g/mol
Exact Mass562.42
IUPAC Nametetraoctylphosphanium bromide
SMILESCCCCCCCC[P+](CCCCCCCC)(CCCCCCCC)CCCCCCCC.[Br-]
InChIInChI=1S/C32H68P.BrH/c1-5-9-13-17-21-25-29-33(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4;/h5-32H2,1-4H3;1H/q+1;/p-1
InChIKeyQVBRLOSUBRKEJW-UHFFFAOYSA-M
XLogP9.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds28
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.77
LogP ≤ 59.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze tetraoctylphosphanium bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tetraoctylphosphanium bromide?
The IUPAC name of tetraoctylphosphanium bromide (CID 3015167) is tetraoctylphosphanium bromide.
What is the SMILES notation for tetraoctylphosphanium bromide?
The canonical SMILES for tetraoctylphosphanium bromide is CCCCCCCC[P+](CCCCCCCC)(CCCCCCCC)CCCCCCCC.[Br-].
What is the InChIKey of tetraoctylphosphanium bromide?
The InChIKey is QVBRLOSUBRKEJW-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H68P.BrH/c1-5-9-13-17-21-25-29-33(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4;/h5-32H2,1-4H3;1H/q+1;/p-1.
What are the key properties of tetraoctylphosphanium bromide?
tetraoctylphosphanium bromide has a molecular weight of 563.77 g/mol, XLogP of 9.45, 28 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tetraoctylphosphanium bromide is sourced from PubChem (CID 3015167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).