tributyl(3-triethoxysilylpropyl)azanium iodide

C21H48INO3Si — CID 139933506

IUPACtributyl(3-triethoxysilylpropyl)azanium iodide
SMILESCCCC[N+](CCCC)(CCCC)CCC[Si](OCC)(OCC)OCC.[I-]
InChIInChI=1S/C21H48NO3Si.HI/c1-7-13-17-22(18-14-8-2,19-15-9-3)20-16-21-26(23-10-4,24-11-5)25-12-6;/h7-21H2,1-6H3;1H/q+1;/p-1
InChIKeyMBUNIHYMKZSXOJ-UHFFFAOYSA-M
MW517.61 g/mol
LogP2.65
Rot. Bonds19

About tributyl(3-triethoxysilylpropyl)azanium iodide

tributyl(3-triethoxysilylpropyl)azanium iodide (PubChem CID 139933506) has the molecular formula C21H48INO3Si and a molecular weight of 517.61 g/mol. Its IUPAC name is tributyl(3-triethoxysilylpropyl)azanium iodide.

Molecular Properties

Compound Nametributyl(3-triethoxysilylpropyl)azanium iodide
PubChem CID139933506
Molecular FormulaC21H48INO3Si
Molecular Weight517.61 g/mol
Exact Mass517.24
IUPAC Nametributyl(3-triethoxysilylpropyl)azanium iodide
SMILESCCCC[N+](CCCC)(CCCC)CCC[Si](OCC)(OCC)OCC.[I-]
InChIInChI=1S/C21H48NO3Si.HI/c1-7-13-17-22(18-14-8-2,19-15-9-3)20-16-21-26(23-10-4,24-11-5)25-12-6;/h7-21H2,1-6H3;1H/q+1;/p-1
InChIKeyMBUNIHYMKZSXOJ-UHFFFAOYSA-M
XLogP2.65
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.61
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

triethyl(3-triethoxysilylpropyl)azanium iodide
CID 139933517
diethyl-octyl-(3-triethoxysilylpropyl)azanium chloride
CID 158250093
icosyl-dimethyl-(3-triethoxysilylpropyl)azanium iodide
CID 164521068
tributyl(3-tripropoxysilylpropyl)azanium chloride
CID 161047620
ethyl-methyl-octadecyl-(3-triethoxysilylpropyl)azanium
CID 172724768
diethyl-octadecyl-(8-triethoxysilyloctyl)azanium chloride
CID 164851776
triethoxy(henicosyl)silane
CID 141362894
dodecyl(triethoxy)silane;tridecane
CID 174970002
triethoxy(nonyl)silane;triethoxy(octyl)silane
CID 175508301
triethoxy(pentyl)silane;hydrofluoride
CID 174582602
tributyl(3-trimethoxysilylpropyl)azanium chloride
CID 15001028
silane;triethoxy(tetradecyl)silane
CID 161365398

Frequently Asked Questions

What is the IUPAC name of tributyl(3-triethoxysilylpropyl)azanium iodide?
The IUPAC name of tributyl(3-triethoxysilylpropyl)azanium iodide (CID 139933506) is tributyl(3-triethoxysilylpropyl)azanium iodide.
What is the SMILES notation for tributyl(3-triethoxysilylpropyl)azanium iodide?
The canonical SMILES for tributyl(3-triethoxysilylpropyl)azanium iodide is CCCC[N+](CCCC)(CCCC)CCC[Si](OCC)(OCC)OCC.[I-].
What is the InChIKey of tributyl(3-triethoxysilylpropyl)azanium iodide?
The InChIKey is MBUNIHYMKZSXOJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H48NO3Si.HI/c1-7-13-17-22(18-14-8-2,19-15-9-3)20-16-21-26(23-10-4,24-11-5)25-12-6;/h7-21H2,1-6H3;1H/q+1;/p-1.
What are the key properties of tributyl(3-triethoxysilylpropyl)azanium iodide?
tributyl(3-triethoxysilylpropyl)azanium iodide has a molecular weight of 517.61 g/mol, XLogP of 2.65, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl(3-triethoxysilylpropyl)azanium iodide is sourced from PubChem (CID 139933506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).