3-[dimethyl-[2-[2,2,4,4-tetramethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]oxyethyl]azaniumyl]propane-1-sulfonate

C20H39NO7S — CID 123819619

IUPAC3-[dimethyl-[2-[2,2,4,4-tetramethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]oxyethyl]azaniumyl]propane-1-sulfonate
SMILESCC(C)(C)OC(=O)C(C)(C)CC(C)(C)C(=O)OCC[N+](C)(C)CCCS(=O)(=O)[O-]
InChIInChI=1S/C20H39NO7S/c1-18(2,3)28-17(23)20(6,7)15-19(4,5)16(22)27-13-12-21(8,9)11-10-14-29(24,25)26/h10-15H2,1-9H3
InChIKeyHMUXEAADJSSSED-UHFFFAOYSA-N
MW437.60 g/mol
LogP2.33
Rot. Bonds11

About 3-[dimethyl-[2-[2,2,4,4-tetramethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]oxyethyl]azaniumyl]propane-1-sulfonate

3-[dimethyl-[2-[2,2,4,4-tetramethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]oxyethyl]azaniumyl]propane-1-sulfonate (PubChem CID 123819619) has the molecular formula C20H39NO7S and a molecular weight of 437.60 g/mol. Its IUPAC name is 3-[dimethyl-[2-[2,2,4,4-tetramethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]oxyethyl]azaniumyl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[dimethyl-[2-[2,2,4,4-tetramethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]oxyethyl]azaniumyl]propane-1-sulfonate
PubChem CID123819619
Molecular FormulaC20H39NO7S
Molecular Weight437.60 g/mol
Exact Mass437.24
IUPAC Name3-[dimethyl-[2-[2,2,4,4-tetramethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]oxyethyl]azaniumyl]propane-1-sulfonate
SMILESCC(C)(C)OC(=O)C(C)(C)CC(C)(C)C(=O)OCC[N+](C)(C)CCCS(=O)(=O)[O-]
InChIInChI=1S/C20H39NO7S/c1-18(2,3)28-17(23)20(6,7)15-19(4,5)16(22)27-13-12-21(8,9)11-10-14-29(24,25)26/h10-15H2,1-9H3
InChIKeyHMUXEAADJSSSED-UHFFFAOYSA-N
XLogP2.33
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.60
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-(2,2,3,3-tetramethylbutanoyloxy)ethyl]azaniumyl]propane-1-sulfonate
CID 20759324
dimethyl-(3-sulfopropyl)-[2-(2,2,4,4-tetramethyl-5-oxo-5-propoxypentanoyl)oxyethyl]azanium
CID 90180350
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-trimethyl-5-oxo-5-propoxypentanoyl)oxyethyl]azaniumyl]propane-1-sulfonate
CID 123695106
3-[2-(5-butoxy-2,2,4-trimethyl-5-oxopentanoyl)oxyethyl-dimethylazaniumyl]propane-1-sulfonate
CID 123355432
2-(2,2-dimethylbutanoyloxy)ethyl-dimethyl-(3-sulfopropyl)azanium
CID 59513010
4-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]butane-1-sulfonate;3-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]propane-1-sulfonate
CID 160964800
4-[2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazaniumyl]butanoate
CID 59280964
3-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]propane-1-sulfonate;3-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]propanoate
CID 160767943
3-[3-[(4-carboxy-2,2,4-trimethylpentanoyl)amino]propyl-dimethylazaniumyl]propane-1-sulfonate
CID 123269102
2-(2,2-dimethylbutanoyloxy)ethanesulfonate
CID 59639215
3-[dimethyl(6-prop-2-enoyloxyhexyl)azaniumyl]propane-1-sulfonate
CID 118143563

Frequently Asked Questions

What is the IUPAC name of 3-[dimethyl-[2-[2,2,4,4-tetramethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]oxyethyl]azaniumyl]propane-1-sulfonate?
The IUPAC name of 3-[dimethyl-[2-[2,2,4,4-tetramethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]oxyethyl]azaniumyl]propane-1-sulfonate (CID 123819619) is 3-[dimethyl-[2-[2,2,4,4-tetramethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]oxyethyl]azaniumyl]propane-1-sulfonate.
What is the SMILES notation for 3-[dimethyl-[2-[2,2,4,4-tetramethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]oxyethyl]azaniumyl]propane-1-sulfonate?
The canonical SMILES for 3-[dimethyl-[2-[2,2,4,4-tetramethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]oxyethyl]azaniumyl]propane-1-sulfonate is CC(C)(C)OC(=O)C(C)(C)CC(C)(C)C(=O)OCC[N+](C)(C)CCCS(=O)(=O)[O-].
What is the InChIKey of 3-[dimethyl-[2-[2,2,4,4-tetramethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]oxyethyl]azaniumyl]propane-1-sulfonate?
The InChIKey is HMUXEAADJSSSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39NO7S/c1-18(2,3)28-17(23)20(6,7)15-19(4,5)16(22)27-13-12-21(8,9)11-10-14-29(24,25)26/h10-15H2,1-9H3.
What are the key properties of 3-[dimethyl-[2-[2,2,4,4-tetramethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]oxyethyl]azaniumyl]propane-1-sulfonate?
3-[dimethyl-[2-[2,2,4,4-tetramethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]oxyethyl]azaniumyl]propane-1-sulfonate has a molecular weight of 437.60 g/mol, XLogP of 2.33, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[dimethyl-[2-[2,2,4,4-tetramethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]oxyethyl]azaniumyl]propane-1-sulfonate is sourced from PubChem (CID 123819619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).