3-[methyl(3-trimethoxysilylbutyl)amino]propane-1-sulfonic acid

C11H27NO6SSi — CID 175585075

IUPAC3-[methyl(3-trimethoxysilylbutyl)amino]propane-1-sulfonic acid
SMILESCO[Si](OC)(OC)C(C)CCN(C)CCCS(=O)(=O)O
InChIInChI=1S/C11H27NO6SSi/c1-11(20(16-3,17-4)18-5)7-9-12(2)8-6-10-19(13,14)15/h11H,6-10H2,1-5H3,(H,13,14,15)
InChIKeyTYJOHTBWJGRTKS-UHFFFAOYSA-N
MW329.49 g/mol
LogP0.85
Rot. Bonds11

About 3-[methyl(3-trimethoxysilylbutyl)amino]propane-1-sulfonic acid

3-[methyl(3-trimethoxysilylbutyl)amino]propane-1-sulfonic acid (PubChem CID 175585075) has the molecular formula C11H27NO6SSi and a molecular weight of 329.49 g/mol. Its IUPAC name is 3-[methyl(3-trimethoxysilylbutyl)amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[methyl(3-trimethoxysilylbutyl)amino]propane-1-sulfonic acid
PubChem CID175585075
Molecular FormulaC11H27NO6SSi
Molecular Weight329.49 g/mol
Exact Mass329.13
IUPAC Name3-[methyl(3-trimethoxysilylbutyl)amino]propane-1-sulfonic acid
SMILESCO[Si](OC)(OC)C(C)CCN(C)CCCS(=O)(=O)O
InChIInChI=1S/C11H27NO6SSi/c1-11(20(16-3,17-4)18-5)7-9-12(2)8-6-10-19(13,14)15/h11H,6-10H2,1-5H3,(H,13,14,15)
InChIKeyTYJOHTBWJGRTKS-UHFFFAOYSA-N
XLogP0.85
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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-[methyl(3-trimethoxysilylbutyl)amino]propane-1-sulfonic acid?
The IUPAC name of 3-[methyl(3-trimethoxysilylbutyl)amino]propane-1-sulfonic acid (CID 175585075) is 3-[methyl(3-trimethoxysilylbutyl)amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[methyl(3-trimethoxysilylbutyl)amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[methyl(3-trimethoxysilylbutyl)amino]propane-1-sulfonic acid is CO[Si](OC)(OC)C(C)CCN(C)CCCS(=O)(=O)O.
What is the InChIKey of 3-[methyl(3-trimethoxysilylbutyl)amino]propane-1-sulfonic acid?
The InChIKey is TYJOHTBWJGRTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H27NO6SSi/c1-11(20(16-3,17-4)18-5)7-9-12(2)8-6-10-19(13,14)15/h11H,6-10H2,1-5H3,(H,13,14,15).
What are the key properties of 3-[methyl(3-trimethoxysilylbutyl)amino]propane-1-sulfonic acid?
3-[methyl(3-trimethoxysilylbutyl)amino]propane-1-sulfonic acid has a molecular weight of 329.49 g/mol, XLogP of 0.85, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(3-trimethoxysilylbutyl)amino]propane-1-sulfonic acid is sourced from PubChem (CID 175585075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).