3-[2-(5-butoxy-2,2,4-trimethyl-5-oxopentanoyl)oxyethyl-dimethylazaniumyl]propane-1-sulfonate

C19H37NO7S — CID 123355432

IUPAC3-[2-(5-butoxy-2,2,4-trimethyl-5-oxopentanoyl)oxyethyl-dimethylazaniumyl]propane-1-sulfonate
SMILESCCCCOC(=O)C(C)CC(C)(C)C(=O)OCC[N+](C)(C)CCCS(=O)(=O)[O-]
InChIInChI=1S/C19H37NO7S/c1-7-8-12-26-17(21)16(2)15-19(3,4)18(22)27-13-11-20(5,6)10-9-14-28(23,24)25/h16H,7-15H2,1-6H3
InChIKeyPRKUTTSDXIICCO-UHFFFAOYSA-N
MW423.57 g/mol
LogP1.94
Rot. Bonds14

About 3-[2-(5-butoxy-2,2,4-trimethyl-5-oxopentanoyl)oxyethyl-dimethylazaniumyl]propane-1-sulfonate

3-[2-(5-butoxy-2,2,4-trimethyl-5-oxopentanoyl)oxyethyl-dimethylazaniumyl]propane-1-sulfonate (PubChem CID 123355432) has the molecular formula C19H37NO7S and a molecular weight of 423.57 g/mol. Its IUPAC name is 3-[2-(5-butoxy-2,2,4-trimethyl-5-oxopentanoyl)oxyethyl-dimethylazaniumyl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[2-(5-butoxy-2,2,4-trimethyl-5-oxopentanoyl)oxyethyl-dimethylazaniumyl]propane-1-sulfonate
PubChem CID123355432
Molecular FormulaC19H37NO7S
Molecular Weight423.57 g/mol
Exact Mass423.23
IUPAC Name3-[2-(5-butoxy-2,2,4-trimethyl-5-oxopentanoyl)oxyethyl-dimethylazaniumyl]propane-1-sulfonate
SMILESCCCCOC(=O)C(C)CC(C)(C)C(=O)OCC[N+](C)(C)CCCS(=O)(=O)[O-]
InChIInChI=1S/C19H37NO7S/c1-7-8-12-26-17(21)16(2)15-19(3,4)18(22)27-13-11-20(5,6)10-9-14-28(23,24)25/h16H,7-15H2,1-6H3
InChIKeyPRKUTTSDXIICCO-UHFFFAOYSA-N
XLogP1.94
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.57
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[dimethyl-[2-(2,2,4-trimethyl-5-oxo-5-propoxypentanoyl)oxyethyl]azaniumyl]propane-1-sulfonate
CID 123695106
3-[2-(2-ethyl-2,4,4-trimethyl-5-octadecoxy-5-oxopentanoyl)oxyethyl-dimethylazaniumyl]propane-1-sulfonate
CID 123724541
3-[dimethyl-[2-[2,2,4,4-tetramethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]oxyethyl]azaniumyl]propane-1-sulfonate
CID 123819619
3-[dimethyl-[2-(2,2,3,3-tetramethylbutanoyloxy)ethyl]azaniumyl]propane-1-sulfonate
CID 20759324
4-[dimethyl-[3-(2-methylbutanoyloxy)propyl]azaniumyl]butane-1-sulfonate
CID 59471098
dimethyl-(3-sulfopropyl)-[2-(2,2,4,4-tetramethyl-5-oxo-5-propoxypentanoyl)oxyethyl]azanium
CID 90180350
2-(2,2-dimethylbutanoyloxy)ethyl-dimethyl-(3-sulfopropyl)azanium
CID 59513010
potassium 3-(2-methylbutanoyloxy)propane-1-sulfonate
CID 58819367
3-(2,2-dimethylbutanoylamino)propyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium;3-[dimethyl-[2-(2-methylbutanoyloxy)ethyl]azaniumyl]propane-1-sulfonate;methane
CID 158150082
potassium 3-(2,2-dimethyl-3-propylsulfanylpropanoyl)oxypropane-1-sulfonate
CID 58519995
3-[dimethyl(undecyl)azaniumyl]propane-1-sulfonate
CID 177400937
butyl-[2-(2,2-dimethyl-4-pyridin-2-ylpentanoyl)oxyethyl]-dimethylazanium
CID 90180331

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-butoxy-2,2,4-trimethyl-5-oxopentanoyl)oxyethyl-dimethylazaniumyl]propane-1-sulfonate?
The IUPAC name of 3-[2-(5-butoxy-2,2,4-trimethyl-5-oxopentanoyl)oxyethyl-dimethylazaniumyl]propane-1-sulfonate (CID 123355432) is 3-[2-(5-butoxy-2,2,4-trimethyl-5-oxopentanoyl)oxyethyl-dimethylazaniumyl]propane-1-sulfonate.
What is the SMILES notation for 3-[2-(5-butoxy-2,2,4-trimethyl-5-oxopentanoyl)oxyethyl-dimethylazaniumyl]propane-1-sulfonate?
The canonical SMILES for 3-[2-(5-butoxy-2,2,4-trimethyl-5-oxopentanoyl)oxyethyl-dimethylazaniumyl]propane-1-sulfonate is CCCCOC(=O)C(C)CC(C)(C)C(=O)OCC[N+](C)(C)CCCS(=O)(=O)[O-].
What is the InChIKey of 3-[2-(5-butoxy-2,2,4-trimethyl-5-oxopentanoyl)oxyethyl-dimethylazaniumyl]propane-1-sulfonate?
The InChIKey is PRKUTTSDXIICCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37NO7S/c1-7-8-12-26-17(21)16(2)15-19(3,4)18(22)27-13-11-20(5,6)10-9-14-28(23,24)25/h16H,7-15H2,1-6H3.
What are the key properties of 3-[2-(5-butoxy-2,2,4-trimethyl-5-oxopentanoyl)oxyethyl-dimethylazaniumyl]propane-1-sulfonate?
3-[2-(5-butoxy-2,2,4-trimethyl-5-oxopentanoyl)oxyethyl-dimethylazaniumyl]propane-1-sulfonate has a molecular weight of 423.57 g/mol, XLogP of 1.94, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-butoxy-2,2,4-trimethyl-5-oxopentanoyl)oxyethyl-dimethylazaniumyl]propane-1-sulfonate is sourced from PubChem (CID 123355432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).