4-oxo-3-(trimethylsilylamino)-4-trimethylsilyloxybutane-1-sulfonic acid;triethylazanium

C16H41N2O5SSi2+ — CID 131714071

IUPAC4-oxo-3-(trimethylsilylamino)-4-trimethylsilyloxybutane-1-sulfonic acid;triethylazanium
SMILESCC[NH+](CC)CC.C[Si](C)(C)NC(CCS(=O)(=O)O)C(=O)O[Si](C)(C)C
InChIInChI=1S/C10H25NO5SSi2.C6H15N/c1-18(2,3)11-9(7-8-17(13,14)15)10(12)16-19(4,5)6;1-4-7(5-2)6-3/h9,11H,7-8H2,1-6H3,(H,13,14,15);4-6H2,1-3H3/p+1
InChIKeyKOXWLLJYEYIGME-UHFFFAOYSA-O
MW429.75 g/mol
LogP1.37
Rot. Bonds10

About 4-oxo-3-(trimethylsilylamino)-4-trimethylsilyloxybutane-1-sulfonic acid;triethylazanium

4-oxo-3-(trimethylsilylamino)-4-trimethylsilyloxybutane-1-sulfonic acid;triethylazanium (PubChem CID 131714071) has the molecular formula C16H41N2O5SSi2+ and a molecular weight of 429.75 g/mol. Its IUPAC name is 4-oxo-3-(trimethylsilylamino)-4-trimethylsilyloxybutane-1-sulfonic acid;triethylazanium.

Molecular Properties

Compound Name4-oxo-3-(trimethylsilylamino)-4-trimethylsilyloxybutane-1-sulfonic acid;triethylazanium
PubChem CID131714071
Molecular FormulaC16H41N2O5SSi2+
Molecular Weight429.75 g/mol
Exact Mass429.23
IUPAC Name4-oxo-3-(trimethylsilylamino)-4-trimethylsilyloxybutane-1-sulfonic acid;triethylazanium
SMILESCC[NH+](CC)CC.C[Si](C)(C)NC(CCS(=O)(=O)O)C(=O)O[Si](C)(C)C
InChIInChI=1S/C10H25NO5SSi2.C6H15N/c1-18(2,3)11-9(7-8-17(13,14)15)10(12)16-19(4,5)6;1-4-7(5-2)6-3/h9,11H,7-8H2,1-6H3,(H,13,14,15);4-6H2,1-3H3/p+1
InChIKeyKOXWLLJYEYIGME-UHFFFAOYSA-O
XLogP1.37
TPSA97.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.75
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 4-oxo-3-(trimethylsilylamino)-4-trimethylsilyloxybutane-1-sulfonic acid;triethylazanium?
The IUPAC name of 4-oxo-3-(trimethylsilylamino)-4-trimethylsilyloxybutane-1-sulfonic acid;triethylazanium (CID 131714071) is 4-oxo-3-(trimethylsilylamino)-4-trimethylsilyloxybutane-1-sulfonic acid;triethylazanium.
What is the SMILES notation for 4-oxo-3-(trimethylsilylamino)-4-trimethylsilyloxybutane-1-sulfonic acid;triethylazanium?
The canonical SMILES for 4-oxo-3-(trimethylsilylamino)-4-trimethylsilyloxybutane-1-sulfonic acid;triethylazanium is CC[NH+](CC)CC.C[Si](C)(C)NC(CCS(=O)(=O)O)C(=O)O[Si](C)(C)C.
What is the InChIKey of 4-oxo-3-(trimethylsilylamino)-4-trimethylsilyloxybutane-1-sulfonic acid;triethylazanium?
The InChIKey is KOXWLLJYEYIGME-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H25NO5SSi2.C6H15N/c1-18(2,3)11-9(7-8-17(13,14)15)10(12)16-19(4,5)6;1-4-7(5-2)6-3/h9,11H,7-8H2,1-6H3,(H,13,14,15);4-6H2,1-3H3/p+1.
What are the key properties of 4-oxo-3-(trimethylsilylamino)-4-trimethylsilyloxybutane-1-sulfonic acid;triethylazanium?
4-oxo-3-(trimethylsilylamino)-4-trimethylsilyloxybutane-1-sulfonic acid;triethylazanium has a molecular weight of 429.75 g/mol, XLogP of 1.37, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-(trimethylsilylamino)-4-trimethylsilyloxybutane-1-sulfonic acid;triethylazanium is sourced from PubChem (CID 131714071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).