3-[diethyl-[2-(2-methylpropanoylamino)ethyl]azaniumyl]propane-1-sulfonate

C13H28N2O4S — CID 171465518

IUPAC3-[diethyl-[2-(2-methylpropanoylamino)ethyl]azaniumyl]propane-1-sulfonate
SMILESCC[N+](CC)(CCCS(=O)(=O)[O-])CCNC(=O)C(C)C
InChIInChI=1S/C13H28N2O4S/c1-5-15(6-2,9-7-11-20(17,18)19)10-8-14-13(16)12(3)4/h12H,5-11H2,1-4H3,(H-,14,16,17,18,19)
InChIKeyLYVZVLKWCZREME-UHFFFAOYSA-N
MW308.44 g/mol
LogP0.55
Rot. Bonds10

About 3-[diethyl-[2-(2-methylpropanoylamino)ethyl]azaniumyl]propane-1-sulfonate

3-[diethyl-[2-(2-methylpropanoylamino)ethyl]azaniumyl]propane-1-sulfonate (PubChem CID 171465518) has the molecular formula C13H28N2O4S and a molecular weight of 308.44 g/mol. Its IUPAC name is 3-[diethyl-[2-(2-methylpropanoylamino)ethyl]azaniumyl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[diethyl-[2-(2-methylpropanoylamino)ethyl]azaniumyl]propane-1-sulfonate
PubChem CID171465518
Molecular FormulaC13H28N2O4S
Molecular Weight308.44 g/mol
Exact Mass308.18
IUPAC Name3-[diethyl-[2-(2-methylpropanoylamino)ethyl]azaniumyl]propane-1-sulfonate
SMILESCC[N+](CC)(CCCS(=O)(=O)[O-])CCNC(=O)C(C)C
InChIInChI=1S/C13H28N2O4S/c1-5-15(6-2,9-7-11-20(17,18)19)10-8-14-13(16)12(3)4/h12H,5-11H2,1-4H3,(H-,14,16,17,18,19)
InChIKeyLYVZVLKWCZREME-UHFFFAOYSA-N
XLogP0.55
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.44
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[diethyl-[2-(2-methylpropanoyloxy)ethyl]azaniumyl]propane-1-sulfonate
CID 171465470
sulfuric acid;4-(triethylazaniumyl)butane-1-sulfonate
CID 171376195
3-(trioctylazaniumyl)propane-1-sulfonate
CID 172850397
3-[3-(2-methylprop-2-enoylamino)butyl-dipropylazaniumyl]propane-1-sulfonate
CID 134346514
3-[(2-methylprop-2-enoylamino)methyl-dipropylazaniumyl]propane-1-sulfonate
CID 134346443
bis(triethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium);sulfate
CID 139839973
3-[tris(2-hydroxyethyl)azaniumyl]propane-1-sulfonate
CID 20545744
2-(2-methylpropanoylamino)ethanesulfonic acid
CID 89280118
hydron;2-(triethylazaniumyl)ethanesulfonate
CID 101285365
4-(tripropylazaniumyl)butane-1-sulfonate
CID 172751991
dodecane-1-sulfonate;tetraethylazanium
CID 88607705
dimethyl-[2-(2-methylpropanoylamino)ethyl]-(2-sulfooxyethyl)azanium
CID 171465522

Frequently Asked Questions

What is the IUPAC name of 3-[diethyl-[2-(2-methylpropanoylamino)ethyl]azaniumyl]propane-1-sulfonate?
The IUPAC name of 3-[diethyl-[2-(2-methylpropanoylamino)ethyl]azaniumyl]propane-1-sulfonate (CID 171465518) is 3-[diethyl-[2-(2-methylpropanoylamino)ethyl]azaniumyl]propane-1-sulfonate.
What is the SMILES notation for 3-[diethyl-[2-(2-methylpropanoylamino)ethyl]azaniumyl]propane-1-sulfonate?
The canonical SMILES for 3-[diethyl-[2-(2-methylpropanoylamino)ethyl]azaniumyl]propane-1-sulfonate is CC[N+](CC)(CCCS(=O)(=O)[O-])CCNC(=O)C(C)C.
What is the InChIKey of 3-[diethyl-[2-(2-methylpropanoylamino)ethyl]azaniumyl]propane-1-sulfonate?
The InChIKey is LYVZVLKWCZREME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O4S/c1-5-15(6-2,9-7-11-20(17,18)19)10-8-14-13(16)12(3)4/h12H,5-11H2,1-4H3,(H-,14,16,17,18,19).
What are the key properties of 3-[diethyl-[2-(2-methylpropanoylamino)ethyl]azaniumyl]propane-1-sulfonate?
3-[diethyl-[2-(2-methylpropanoylamino)ethyl]azaniumyl]propane-1-sulfonate has a molecular weight of 308.44 g/mol, XLogP of 0.55, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[diethyl-[2-(2-methylpropanoylamino)ethyl]azaniumyl]propane-1-sulfonate is sourced from PubChem (CID 171465518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).