10-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)decyl-triphenylphosphanium

C34H44O3P+ — CID 11262335

IUPAC10-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)decyl-triphenylphosphanium
SMILESCC12COC(CCCCCCCCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)(OC1)OC2
InChIInChI=1S/C34H44O3P/c1-33-27-35-34(36-28-33,37-29-33)25-17-6-4-2-3-5-7-18-26-38(30-19-11-8-12-20-30,31-21-13-9-14-22-31)32-23-15-10-16-24-32/h8-16,19-24H,2-7,17-18,25-29H2,1H3/q+1
InChIKeyQOFUKYORZMOPDF-UHFFFAOYSA-N
MW531.70 g/mol
LogP7.23
Rot. Bonds14

About 10-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)decyl-triphenylphosphanium

10-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)decyl-triphenylphosphanium (PubChem CID 11262335) has the molecular formula C34H44O3P+ and a molecular weight of 531.70 g/mol. Its IUPAC name is 10-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)decyl-triphenylphosphanium.

Molecular Properties

Compound Name10-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)decyl-triphenylphosphanium
PubChem CID11262335
Molecular FormulaC34H44O3P+
Molecular Weight531.70 g/mol
Exact Mass531.30
IUPAC Name10-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)decyl-triphenylphosphanium
SMILESCC12COC(CCCCCCCCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)(OC1)OC2
InChIInChI=1S/C34H44O3P/c1-33-27-35-34(36-28-33,37-29-33)25-17-6-4-2-3-5-7-18-26-38(30-19-11-8-12-20-30,31-21-13-9-14-22-31)32-23-15-10-16-24-32/h8-16,19-24H,2-7,17-18,25-29H2,1H3/q+1
InChIKeyQOFUKYORZMOPDF-UHFFFAOYSA-N
XLogP7.23
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.70
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

7-(2-hexyl-5,5-dimethyl-1,3-dioxan-2-yl)heptyl-triphenylphosphanium bromide
CID 10963277
triphenyl(7-triphenylphosphaniumylheptyl)phosphanium dibromide
CID 19082496
4-methyl-1-octadecyl-2,6,7-trioxabicyclo[2.2.2]octane
CID 129036209
[(Z)-6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-3-enyl]iodanuidyl-triphenylphosphanium
CID 169074604
hexyl(triphenyl)phosphanium
CID 2724570
triphenyl(3-triphenylphosphaniumylpropyl)phosphanium;hydrobromide
CID 22210440
dodecyl(triphenyl)phosphanium iodide
CID 22245251
dodecyl(triphenyl)phosphanium fluoride
CID 88725542
triphenyl(undecyl)phosphanium chloride
CID 22921220
7-(2,5,6,7,8-pentamethyl-3,4-dihydrochromen-2-yl)heptyl-triphenylphosphanium
CID 138474373
10-(3,6-dihydroxy-4-methylcyclohexa-1,4-dien-1-yl)decyl-triphenylphosphanium
CID 122581135
nonyl(triphenyl)phosphanium;phosphane;bromide
CID 174988859

Frequently Asked Questions

What is the IUPAC name of 10-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)decyl-triphenylphosphanium?
The IUPAC name of 10-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)decyl-triphenylphosphanium (CID 11262335) is 10-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)decyl-triphenylphosphanium.
What is the SMILES notation for 10-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)decyl-triphenylphosphanium?
The canonical SMILES for 10-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)decyl-triphenylphosphanium is CC12COC(CCCCCCCCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)(OC1)OC2.
What is the InChIKey of 10-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)decyl-triphenylphosphanium?
The InChIKey is QOFUKYORZMOPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44O3P/c1-33-27-35-34(36-28-33,37-29-33)25-17-6-4-2-3-5-7-18-26-38(30-19-11-8-12-20-30,31-21-13-9-14-22-31)32-23-15-10-16-24-32/h8-16,19-24H,2-7,17-18,25-29H2,1H3/q+1.
What are the key properties of 10-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)decyl-triphenylphosphanium?
10-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)decyl-triphenylphosphanium has a molecular weight of 531.70 g/mol, XLogP of 7.23, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)decyl-triphenylphosphanium is sourced from PubChem (CID 11262335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).