3-[dimethyl(3-trimethoxysilylpropyl)azaniumyl]propane-1-sulfonate

C11H27NO6SSi — CID 46830545

IUPAC3-[dimethyl(3-trimethoxysilylpropyl)azaniumyl]propane-1-sulfonate
SMILESCO[Si](CCC[N+](C)(C)CCCS(=O)(=O)[O-])(OC)OC
InChIInChI=1S/C11H27NO6SSi/c1-12(2,8-6-10-19(13,14)15)9-7-11-20(16-3,17-4)18-5/h6-11H2,1-5H3
InChIKeyBHNQVXFIWQMDDV-UHFFFAOYSA-N
MW329.49 g/mol
LogP0.27
Rot. Bonds11

About 3-[dimethyl(3-trimethoxysilylpropyl)azaniumyl]propane-1-sulfonate

3-[dimethyl(3-trimethoxysilylpropyl)azaniumyl]propane-1-sulfonate (PubChem CID 46830545) has the molecular formula C11H27NO6SSi and a molecular weight of 329.49 g/mol. Its IUPAC name is 3-[dimethyl(3-trimethoxysilylpropyl)azaniumyl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[dimethyl(3-trimethoxysilylpropyl)azaniumyl]propane-1-sulfonate
PubChem CID46830545
Molecular FormulaC11H27NO6SSi
Molecular Weight329.49 g/mol
Exact Mass329.13
IUPAC Name3-[dimethyl(3-trimethoxysilylpropyl)azaniumyl]propane-1-sulfonate
SMILESCO[Si](CCC[N+](C)(C)CCCS(=O)(=O)[O-])(OC)OC
InChIInChI=1S/C11H27NO6SSi/c1-12(2,8-6-10-19(13,14)15)9-7-11-20(16-3,17-4)18-5/h6-11H2,1-5H3
InChIKeyBHNQVXFIWQMDDV-UHFFFAOYSA-N
XLogP0.27
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[dimethyl(3-trimethoxysilylpropyl)azaniumyl]propane-1-sulfonate?
The IUPAC name of 3-[dimethyl(3-trimethoxysilylpropyl)azaniumyl]propane-1-sulfonate (CID 46830545) is 3-[dimethyl(3-trimethoxysilylpropyl)azaniumyl]propane-1-sulfonate.
What is the SMILES notation for 3-[dimethyl(3-trimethoxysilylpropyl)azaniumyl]propane-1-sulfonate?
The canonical SMILES for 3-[dimethyl(3-trimethoxysilylpropyl)azaniumyl]propane-1-sulfonate is CO[Si](CCC[N+](C)(C)CCCS(=O)(=O)[O-])(OC)OC.
What is the InChIKey of 3-[dimethyl(3-trimethoxysilylpropyl)azaniumyl]propane-1-sulfonate?
The InChIKey is BHNQVXFIWQMDDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H27NO6SSi/c1-12(2,8-6-10-19(13,14)15)9-7-11-20(16-3,17-4)18-5/h6-11H2,1-5H3.
What are the key properties of 3-[dimethyl(3-trimethoxysilylpropyl)azaniumyl]propane-1-sulfonate?
3-[dimethyl(3-trimethoxysilylpropyl)azaniumyl]propane-1-sulfonate has a molecular weight of 329.49 g/mol, XLogP of 0.27, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[dimethyl(3-trimethoxysilylpropyl)azaniumyl]propane-1-sulfonate is sourced from PubChem (CID 46830545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).