3-[[2-(butylamino)-2-oxoethyl]-dimethylazaniumyl]propane-1-sulfonate

C11H24N2O4S — CID 14495178

IUPAC3-[[2-(butylamino)-2-oxoethyl]-dimethylazaniumyl]propane-1-sulfonate
SMILESCCCCNC(=O)C[N+](C)(C)CCCS(=O)(=O)[O-]
InChIInChI=1S/C11H24N2O4S/c1-4-5-7-12-11(14)10-13(2,3)8-6-9-18(15,16)17/h4-10H2,1-3H3,(H-,12,14,15,16,17)
InChIKeyKRQFLMWIMLCKFG-UHFFFAOYSA-N
MW280.39 g/mol
LogP-0.09
Rot. Bonds9

About 3-[[2-(butylamino)-2-oxoethyl]-dimethylazaniumyl]propane-1-sulfonate

3-[[2-(butylamino)-2-oxoethyl]-dimethylazaniumyl]propane-1-sulfonate (PubChem CID 14495178) has the molecular formula C11H24N2O4S and a molecular weight of 280.39 g/mol. Its IUPAC name is 3-[[2-(butylamino)-2-oxoethyl]-dimethylazaniumyl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[[2-(butylamino)-2-oxoethyl]-dimethylazaniumyl]propane-1-sulfonate
PubChem CID14495178
Molecular FormulaC11H24N2O4S
Molecular Weight280.39 g/mol
Exact Mass280.15
IUPAC Name3-[[2-(butylamino)-2-oxoethyl]-dimethylazaniumyl]propane-1-sulfonate
SMILESCCCCNC(=O)C[N+](C)(C)CCCS(=O)(=O)[O-]
InChIInChI=1S/C11H24N2O4S/c1-4-5-7-12-11(14)10-13(2,3)8-6-9-18(15,16)17/h4-10H2,1-3H3,(H-,12,14,15,16,17)
InChIKeyKRQFLMWIMLCKFG-UHFFFAOYSA-N
XLogP-0.09
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(butylamino)-2-oxoethyl]-dimethylazaniumyl]propane-1-sulfonate?
The IUPAC name of 3-[[2-(butylamino)-2-oxoethyl]-dimethylazaniumyl]propane-1-sulfonate (CID 14495178) is 3-[[2-(butylamino)-2-oxoethyl]-dimethylazaniumyl]propane-1-sulfonate.
What is the SMILES notation for 3-[[2-(butylamino)-2-oxoethyl]-dimethylazaniumyl]propane-1-sulfonate?
The canonical SMILES for 3-[[2-(butylamino)-2-oxoethyl]-dimethylazaniumyl]propane-1-sulfonate is CCCCNC(=O)C[N+](C)(C)CCCS(=O)(=O)[O-].
What is the InChIKey of 3-[[2-(butylamino)-2-oxoethyl]-dimethylazaniumyl]propane-1-sulfonate?
The InChIKey is KRQFLMWIMLCKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N2O4S/c1-4-5-7-12-11(14)10-13(2,3)8-6-9-18(15,16)17/h4-10H2,1-3H3,(H-,12,14,15,16,17).
What are the key properties of 3-[[2-(butylamino)-2-oxoethyl]-dimethylazaniumyl]propane-1-sulfonate?
3-[[2-(butylamino)-2-oxoethyl]-dimethylazaniumyl]propane-1-sulfonate has a molecular weight of 280.39 g/mol, XLogP of -0.09, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(butylamino)-2-oxoethyl]-dimethylazaniumyl]propane-1-sulfonate is sourced from PubChem (CID 14495178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).