3-(oxan-2-yloxy)propyl-triphenylphosphanium bromide

C26H30BrO2P — CID 10907034

IUPAC3-(oxan-2-yloxy)propyl-triphenylphosphanium bromide
SMILES[Br-].c1ccc([P+](CCCOC2CCCCO2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H30O2P.BrH/c1-4-13-23(14-5-1)29(24-15-6-2-7-16-24,25-17-8-3-9-18-25)22-12-21-28-26-19-10-11-20-27-26;/h1-9,13-18,26H,10-12,19-22H2;1H/q+1;/p-1
InChIKeyPHIMPLWZDKWDPO-UHFFFAOYSA-M
MW485.40 g/mol
LogP1.92
Rot. Bonds8

About 3-(oxan-2-yloxy)propyl-triphenylphosphanium bromide

3-(oxan-2-yloxy)propyl-triphenylphosphanium bromide (PubChem CID 10907034) has the molecular formula C26H30BrO2P and a molecular weight of 485.40 g/mol. Its IUPAC name is 3-(oxan-2-yloxy)propyl-triphenylphosphanium bromide.

Molecular Properties

Compound Name3-(oxan-2-yloxy)propyl-triphenylphosphanium bromide
PubChem CID10907034
Molecular FormulaC26H30BrO2P
Molecular Weight485.40 g/mol
Exact Mass484.12
IUPAC Name3-(oxan-2-yloxy)propyl-triphenylphosphanium bromide
SMILES[Br-].c1ccc([P+](CCCOC2CCCCO2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H30O2P.BrH/c1-4-13-23(14-5-1)29(24-15-6-2-7-16-24,25-17-8-3-9-18-25)22-12-21-28-26-19-10-11-20-27-26;/h1-9,13-18,26H,10-12,19-22H2;1H/q+1;/p-1
InChIKeyPHIMPLWZDKWDPO-UHFFFAOYSA-M
XLogP1.92
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.40
LogP ≤ 51.92
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'}

Analyze 3-(oxan-2-yloxy)propyl-triphenylphosphanium 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 3-(oxan-2-yloxy)propyl-triphenylphosphanium bromide?
The IUPAC name of 3-(oxan-2-yloxy)propyl-triphenylphosphanium bromide (CID 10907034) is 3-(oxan-2-yloxy)propyl-triphenylphosphanium bromide.
What is the SMILES notation for 3-(oxan-2-yloxy)propyl-triphenylphosphanium bromide?
The canonical SMILES for 3-(oxan-2-yloxy)propyl-triphenylphosphanium bromide is [Br-].c1ccc([P+](CCCOC2CCCCO2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 3-(oxan-2-yloxy)propyl-triphenylphosphanium bromide?
The InChIKey is PHIMPLWZDKWDPO-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H30O2P.BrH/c1-4-13-23(14-5-1)29(24-15-6-2-7-16-24,25-17-8-3-9-18-25)22-12-21-28-26-19-10-11-20-27-26;/h1-9,13-18,26H,10-12,19-22H2;1H/q+1;/p-1.
What are the key properties of 3-(oxan-2-yloxy)propyl-triphenylphosphanium bromide?
3-(oxan-2-yloxy)propyl-triphenylphosphanium bromide has a molecular weight of 485.40 g/mol, XLogP of 1.92, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-2-yloxy)propyl-triphenylphosphanium bromide is sourced from PubChem (CID 10907034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).