trihexyl(3-trimethoxysilylpropyl)azanium bromide

C24H54BrNO3Si — CID 86088906

IUPACtrihexyl(3-trimethoxysilylpropyl)azanium bromide
SMILESCCCCCC[N+](CCCCCC)(CCCCCC)CCC[Si](OC)(OC)OC.[Br-]
InChIInChI=1S/C24H54NO3Si.BrH/c1-7-10-13-16-20-25(21-17-14-11-8-2,22-18-15-12-9-3)23-19-24-29(26-4,27-5)28-6;/h7-24H2,1-6H3;1H/q+1;/p-1
InChIKeyRHKXULQSWBWBBK-UHFFFAOYSA-M
MW512.69 g/mol
LogP3.82
Rot. Bonds22

About trihexyl(3-trimethoxysilylpropyl)azanium bromide

trihexyl(3-trimethoxysilylpropyl)azanium bromide (PubChem CID 86088906) has the molecular formula C24H54BrNO3Si and a molecular weight of 512.69 g/mol. Its IUPAC name is trihexyl(3-trimethoxysilylpropyl)azanium bromide.

Molecular Properties

Compound Nametrihexyl(3-trimethoxysilylpropyl)azanium bromide
PubChem CID86088906
Molecular FormulaC24H54BrNO3Si
Molecular Weight512.69 g/mol
Exact Mass511.31
IUPAC Nametrihexyl(3-trimethoxysilylpropyl)azanium bromide
SMILESCCCCCC[N+](CCCCCC)(CCCCCC)CCC[Si](OC)(OC)OC.[Br-]
InChIInChI=1S/C24H54NO3Si.BrH/c1-7-10-13-16-20-25(21-17-14-11-8-2,22-18-15-12-9-3)23-19-24-29(26-4,27-5)28-6;/h7-24H2,1-6H3;1H/q+1;/p-1
InChIKeyRHKXULQSWBWBBK-UHFFFAOYSA-M
XLogP3.82
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.69
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tributyl(3-trimethoxysilylpropyl)azanium chloride
CID 15001028
ethyl-hexadecyl-methyl-(3-trimethoxysilylpropyl)azanium chloride
CID 141071591
icosyl-dimethyl-(3-trimethoxysilylpropyl)azanium iodide
CID 164521067
dimethyl-octadecyl-(3-trimethoxysilylpropyl)azanium fluoride
CID 141427162
decyl(trimethoxy)silane;hexyl(trimethoxy)silane
CID 22665206
hexane;bis(hexyl(trimethoxy)silane)
CID 175053771
trimethoxy(pentacontyl)silane
CID 87930715
hexacosyl(trimethoxy)silane
CID 150262252
dodecyl(trimethoxy)silane;octane
CID 174570785
dimethyl-pentadecyl-(6-trimethoxysilylhexyl)azanium chloride
CID 88730499
dimethyl-tetradecyl-(4-trimethoxysilylbutyl)azanium chloride
CID 88731013
trimethoxy(undecyl)silane;hydrobromide
CID 172731268

Frequently Asked Questions

What is the IUPAC name of trihexyl(3-trimethoxysilylpropyl)azanium bromide?
The IUPAC name of trihexyl(3-trimethoxysilylpropyl)azanium bromide (CID 86088906) is trihexyl(3-trimethoxysilylpropyl)azanium bromide.
What is the SMILES notation for trihexyl(3-trimethoxysilylpropyl)azanium bromide?
The canonical SMILES for trihexyl(3-trimethoxysilylpropyl)azanium bromide is CCCCCC[N+](CCCCCC)(CCCCCC)CCC[Si](OC)(OC)OC.[Br-].
What is the InChIKey of trihexyl(3-trimethoxysilylpropyl)azanium bromide?
The InChIKey is RHKXULQSWBWBBK-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H54NO3Si.BrH/c1-7-10-13-16-20-25(21-17-14-11-8-2,22-18-15-12-9-3)23-19-24-29(26-4,27-5)28-6;/h7-24H2,1-6H3;1H/q+1;/p-1.
What are the key properties of trihexyl(3-trimethoxysilylpropyl)azanium bromide?
trihexyl(3-trimethoxysilylpropyl)azanium bromide has a molecular weight of 512.69 g/mol, XLogP of 3.82, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trihexyl(3-trimethoxysilylpropyl)azanium bromide is sourced from PubChem (CID 86088906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).