2-(1,3-dioxan-2-yl)ethyl-triphenylphosphanium bromide

C24H26BrO2P — CID 2724168

IUPAC2-(1,3-dioxan-2-yl)ethyl-triphenylphosphanium bromide
SMILES[Br-].c1ccc([P+](CCC2OCCCO2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H26O2P.BrH/c1-4-11-21(12-5-1)27(22-13-6-2-7-14-22,23-15-8-3-9-16-23)20-17-24-25-18-10-19-26-24;/h1-9,11-16,24H,10,17-20H2;1H/q+1;/p-1
InChIKeyXETDBHNHTOJWPZ-UHFFFAOYSA-M
MW457.35 g/mol
LogP1.14
Rot. Bonds6

About 2-(1,3-dioxan-2-yl)ethyl-triphenylphosphanium bromide

2-(1,3-dioxan-2-yl)ethyl-triphenylphosphanium bromide (PubChem CID 2724168) has the molecular formula C24H26BrO2P and a molecular weight of 457.35 g/mol. Its IUPAC name is 2-(1,3-dioxan-2-yl)ethyl-triphenylphosphanium bromide.

Molecular Properties

Compound Name2-(1,3-dioxan-2-yl)ethyl-triphenylphosphanium bromide
PubChem CID2724168
Molecular FormulaC24H26BrO2P
Molecular Weight457.35 g/mol
Exact Mass456.09
IUPAC Name2-(1,3-dioxan-2-yl)ethyl-triphenylphosphanium bromide
SMILES[Br-].c1ccc([P+](CCC2OCCCO2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H26O2P.BrH/c1-4-11-21(12-5-1)27(22-13-6-2-7-14-22,23-15-8-3-9-16-23)20-17-24-25-18-10-19-26-24;/h1-9,11-16,24H,10,17-20H2;1H/q+1;/p-1
InChIKeyXETDBHNHTOJWPZ-UHFFFAOYSA-M
XLogP1.14
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.35
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxan-2-yl)ethyl-triphenylphosphanium bromide?
The IUPAC name of 2-(1,3-dioxan-2-yl)ethyl-triphenylphosphanium bromide (CID 2724168) is 2-(1,3-dioxan-2-yl)ethyl-triphenylphosphanium bromide.
What is the SMILES notation for 2-(1,3-dioxan-2-yl)ethyl-triphenylphosphanium bromide?
The canonical SMILES for 2-(1,3-dioxan-2-yl)ethyl-triphenylphosphanium bromide is [Br-].c1ccc([P+](CCC2OCCCO2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-(1,3-dioxan-2-yl)ethyl-triphenylphosphanium bromide?
The InChIKey is XETDBHNHTOJWPZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H26O2P.BrH/c1-4-11-21(12-5-1)27(22-13-6-2-7-14-22,23-15-8-3-9-16-23)20-17-24-25-18-10-19-26-24;/h1-9,11-16,24H,10,17-20H2;1H/q+1;/p-1.
What are the key properties of 2-(1,3-dioxan-2-yl)ethyl-triphenylphosphanium bromide?
2-(1,3-dioxan-2-yl)ethyl-triphenylphosphanium bromide has a molecular weight of 457.35 g/mol, XLogP of 1.14, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxan-2-yl)ethyl-triphenylphosphanium bromide is sourced from PubChem (CID 2724168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).