4-(triethylazaniumyl)butane-1-sulfonate

C10H23NO3S — CID 10243250

IUPAC4-(triethylazaniumyl)butane-1-sulfonate
SMILESCC[N+](CC)(CC)CCCCS(=O)(=O)[O-]
InChIInChI=1S/C10H23NO3S/c1-4-11(5-2,6-3)9-7-8-10-15(12,13)14/h4-10H2,1-3H3
InChIKeyBZBRTXMUKWYFID-UHFFFAOYSA-N
MW237.36 g/mol
LogP1.19
Rot. Bonds8

About 4-(triethylazaniumyl)butane-1-sulfonate

4-(triethylazaniumyl)butane-1-sulfonate (PubChem CID 10243250) has the molecular formula C10H23NO3S and a molecular weight of 237.36 g/mol. Its IUPAC name is 4-(triethylazaniumyl)butane-1-sulfonate.

Molecular Properties

Compound Name4-(triethylazaniumyl)butane-1-sulfonate
PubChem CID10243250
Molecular FormulaC10H23NO3S
Molecular Weight237.36 g/mol
Exact Mass237.14
IUPAC Name4-(triethylazaniumyl)butane-1-sulfonate
SMILESCC[N+](CC)(CC)CCCCS(=O)(=O)[O-]
InChIInChI=1S/C10H23NO3S/c1-4-11(5-2,6-3)9-7-8-10-15(12,13)14/h4-10H2,1-3H3
InChIKeyBZBRTXMUKWYFID-UHFFFAOYSA-N
XLogP1.19
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.36
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-(triethylazaniumyl)butane-1-sulfonate?
The IUPAC name of 4-(triethylazaniumyl)butane-1-sulfonate (CID 10243250) is 4-(triethylazaniumyl)butane-1-sulfonate.
What is the SMILES notation for 4-(triethylazaniumyl)butane-1-sulfonate?
The canonical SMILES for 4-(triethylazaniumyl)butane-1-sulfonate is CC[N+](CC)(CC)CCCCS(=O)(=O)[O-].
What is the InChIKey of 4-(triethylazaniumyl)butane-1-sulfonate?
The InChIKey is BZBRTXMUKWYFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H23NO3S/c1-4-11(5-2,6-3)9-7-8-10-15(12,13)14/h4-10H2,1-3H3.
What are the key properties of 4-(triethylazaniumyl)butane-1-sulfonate?
4-(triethylazaniumyl)butane-1-sulfonate has a molecular weight of 237.36 g/mol, XLogP of 1.19, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(triethylazaniumyl)butane-1-sulfonate is sourced from PubChem (CID 10243250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).