1-butyl-3-methylimidazol-3-ium;3-(3-trimethoxysilylpropylsulfanyl)propanoate

C17H34N2O5SSi — CID 162254681

IUPAC1-butyl-3-methylimidazol-3-ium;3-(3-trimethoxysilylpropylsulfanyl)propanoate
SMILESCCCCn1cc[n+](C)c1.CO[Si](CCCSCCC(=O)[O-])(OC)OC
InChIInChI=1S/C9H20O5SSi.C8H15N2/c1-12-16(13-2,14-3)8-4-6-15-7-5-9(10)11;1-3-4-5-10-7-6-9(2)8-10/h4-8H2,1-3H3,(H,10,11);6-8H,3-5H2,1-2H3/q;+1/p-1
InChIKeyZYKZXYBZEFNEJU-UHFFFAOYSA-M
MW406.62 g/mol
LogP1.24
Rot. Bonds13

About 1-butyl-3-methylimidazol-3-ium;3-(3-trimethoxysilylpropylsulfanyl)propanoate

1-butyl-3-methylimidazol-3-ium;3-(3-trimethoxysilylpropylsulfanyl)propanoate (PubChem CID 162254681) has the molecular formula C17H34N2O5SSi and a molecular weight of 406.62 g/mol. Its IUPAC name is 1-butyl-3-methylimidazol-3-ium;3-(3-trimethoxysilylpropylsulfanyl)propanoate.

Molecular Properties

Compound Name1-butyl-3-methylimidazol-3-ium;3-(3-trimethoxysilylpropylsulfanyl)propanoate
PubChem CID162254681
Molecular FormulaC17H34N2O5SSi
Molecular Weight406.62 g/mol
Exact Mass406.20
IUPAC Name1-butyl-3-methylimidazol-3-ium;3-(3-trimethoxysilylpropylsulfanyl)propanoate
SMILESCCCCn1cc[n+](C)c1.CO[Si](CCCSCCC(=O)[O-])(OC)OC
InChIInChI=1S/C9H20O5SSi.C8H15N2/c1-12-16(13-2,14-3)8-4-6-15-7-5-9(10)11;1-3-4-5-10-7-6-9(2)8-10/h4-8H2,1-3H3,(H,10,11);6-8H,3-5H2,1-2H3/q;+1/p-1
InChIKeyZYKZXYBZEFNEJU-UHFFFAOYSA-M
XLogP1.24
TPSA76.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.62
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-decyl-3-methylimidazol-3-ium;tetradecanoate
CID 175540222
1-butyl-3-methylimidazol-3-ium;3-(2-ethoxyethoxy)propanoate
CID 118645085
1-methyl-3-(6-tridecylsulfanylhexyl)imidazol-1-ium
CID 102360501
1-butyl-3-methylimidazol-3-ium;palladium(2+);diacetate;hexafluorophosphate
CID 51051367
1-hexyl-3-methylimidazol-3-ium;hydrogen carbonate
CID 71551842
bis(1-butyl-3-methylimidazol-3-ium);methoxymethane;sulfate
CID 175434086
1-butyl-3-methylimidazol-3-ium;urea;chloride
CID 174948726
1-dodecyl-3-methylimidazol-3-ium;hydrogen sulfite
CID 142702549
1-butyl-3-methylimidazol-3-ium;tetrahydrate
CID 175081123
1-butyl-3-methylimidazol-3-ium;dihydrogen phosphite
CID 87096076
1-methyl-3-pentylimidazol-1-ium iodide
CID 11403236
1-butyl-3-methylimidazol-3-ium;trimethyl phosphate
CID 175119009

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-methylimidazol-3-ium;3-(3-trimethoxysilylpropylsulfanyl)propanoate?
The IUPAC name of 1-butyl-3-methylimidazol-3-ium;3-(3-trimethoxysilylpropylsulfanyl)propanoate (CID 162254681) is 1-butyl-3-methylimidazol-3-ium;3-(3-trimethoxysilylpropylsulfanyl)propanoate.
What is the SMILES notation for 1-butyl-3-methylimidazol-3-ium;3-(3-trimethoxysilylpropylsulfanyl)propanoate?
The canonical SMILES for 1-butyl-3-methylimidazol-3-ium;3-(3-trimethoxysilylpropylsulfanyl)propanoate is CCCCn1cc[n+](C)c1.CO[Si](CCCSCCC(=O)[O-])(OC)OC.
What is the InChIKey of 1-butyl-3-methylimidazol-3-ium;3-(3-trimethoxysilylpropylsulfanyl)propanoate?
The InChIKey is ZYKZXYBZEFNEJU-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H20O5SSi.C8H15N2/c1-12-16(13-2,14-3)8-4-6-15-7-5-9(10)11;1-3-4-5-10-7-6-9(2)8-10/h4-8H2,1-3H3,(H,10,11);6-8H,3-5H2,1-2H3/q;+1/p-1.
What are the key properties of 1-butyl-3-methylimidazol-3-ium;3-(3-trimethoxysilylpropylsulfanyl)propanoate?
1-butyl-3-methylimidazol-3-ium;3-(3-trimethoxysilylpropylsulfanyl)propanoate has a molecular weight of 406.62 g/mol, XLogP of 1.24, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-methylimidazol-3-ium;3-(3-trimethoxysilylpropylsulfanyl)propanoate is sourced from PubChem (CID 162254681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).