tributyl-[(4-trimethoxysilylphenyl)methyl]phosphanium

C22H42O3PSi+ — CID 102183330

IUPACtributyl-[(4-trimethoxysilylphenyl)methyl]phosphanium
SMILESCCCC[P+](CCCC)(CCCC)Cc1ccc([Si](OC)(OC)OC)cc1
InChIInChI=1S/C22H42O3PSi/c1-7-10-17-26(18-11-8-2,19-12-9-3)20-21-13-15-22(16-14-21)27(23-4,24-5)25-6/h13-16H,7-12,17-20H2,1-6H3/q+1
InChIKeyKETAEGCSAPXPIL-UHFFFAOYSA-N
MW413.64 g/mol
LogP5.69
Rot. Bonds15

About tributyl-[(4-trimethoxysilylphenyl)methyl]phosphanium

tributyl-[(4-trimethoxysilylphenyl)methyl]phosphanium (PubChem CID 102183330) has the molecular formula C22H42O3PSi+ and a molecular weight of 413.64 g/mol. Its IUPAC name is tributyl-[(4-trimethoxysilylphenyl)methyl]phosphanium.

Molecular Properties

Compound Nametributyl-[(4-trimethoxysilylphenyl)methyl]phosphanium
PubChem CID102183330
Molecular FormulaC22H42O3PSi+
Molecular Weight413.64 g/mol
Exact Mass413.26
IUPAC Nametributyl-[(4-trimethoxysilylphenyl)methyl]phosphanium
SMILESCCCC[P+](CCCC)(CCCC)Cc1ccc([Si](OC)(OC)OC)cc1
InChIInChI=1S/C22H42O3PSi/c1-7-10-17-26(18-11-8-2,19-12-9-3)20-21-13-15-22(16-14-21)27(23-4,24-5)25-6/h13-16H,7-12,17-20H2,1-6H3/q+1
InChIKeyKETAEGCSAPXPIL-UHFFFAOYSA-N
XLogP5.69
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.64
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tributyl-[(4-trimethoxysilylphenyl)methyl]phosphanium?
The IUPAC name of tributyl-[(4-trimethoxysilylphenyl)methyl]phosphanium (CID 102183330) is tributyl-[(4-trimethoxysilylphenyl)methyl]phosphanium.
What is the SMILES notation for tributyl-[(4-trimethoxysilylphenyl)methyl]phosphanium?
The canonical SMILES for tributyl-[(4-trimethoxysilylphenyl)methyl]phosphanium is CCCC[P+](CCCC)(CCCC)Cc1ccc([Si](OC)(OC)OC)cc1.
What is the InChIKey of tributyl-[(4-trimethoxysilylphenyl)methyl]phosphanium?
The InChIKey is KETAEGCSAPXPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O3PSi/c1-7-10-17-26(18-11-8-2,19-12-9-3)20-21-13-15-22(16-14-21)27(23-4,24-5)25-6/h13-16H,7-12,17-20H2,1-6H3/q+1.
What are the key properties of tributyl-[(4-trimethoxysilylphenyl)methyl]phosphanium?
tributyl-[(4-trimethoxysilylphenyl)methyl]phosphanium has a molecular weight of 413.64 g/mol, XLogP of 5.69, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl-[(4-trimethoxysilylphenyl)methyl]phosphanium is sourced from PubChem (CID 102183330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).