1-(dimethylazaniumyl)butane-1-sulfonate

C6H15NO3S — CID 138404179

IUPAC1-(dimethylazaniumyl)butane-1-sulfonate
SMILESCCCC([NH+](C)C)S(=O)(=O)[O-]
InChIInChI=1S/C6H15NO3S/c1-4-5-6(7(2)3)11(8,9)10/h6H,4-5H2,1-3H3,(H,8,9,10)
InChIKeyADPWDMDFWQLHDJ-UHFFFAOYSA-N
MW181.26 g/mol
LogP-1.20
Rot. Bonds4

About 1-(dimethylazaniumyl)butane-1-sulfonate

1-(dimethylazaniumyl)butane-1-sulfonate (PubChem CID 138404179) has the molecular formula C6H15NO3S and a molecular weight of 181.26 g/mol. Its IUPAC name is 1-(dimethylazaniumyl)butane-1-sulfonate.

Molecular Properties

Compound Name1-(dimethylazaniumyl)butane-1-sulfonate
PubChem CID138404179
Molecular FormulaC6H15NO3S
Molecular Weight181.26 g/mol
Exact Mass181.08
IUPAC Name1-(dimethylazaniumyl)butane-1-sulfonate
SMILESCCCC([NH+](C)C)S(=O)(=O)[O-]
InChIInChI=1S/C6H15NO3S/c1-4-5-6(7(2)3)11(8,9)10/h6H,4-5H2,1-3H3,(H,8,9,10)
InChIKeyADPWDMDFWQLHDJ-UHFFFAOYSA-N
XLogP-1.20
TPSA61.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 5-1.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(dimethylazaniumyl)butane-1-sulfonate?
The IUPAC name of 1-(dimethylazaniumyl)butane-1-sulfonate (CID 138404179) is 1-(dimethylazaniumyl)butane-1-sulfonate.
What is the SMILES notation for 1-(dimethylazaniumyl)butane-1-sulfonate?
The canonical SMILES for 1-(dimethylazaniumyl)butane-1-sulfonate is CCCC([NH+](C)C)S(=O)(=O)[O-].
What is the InChIKey of 1-(dimethylazaniumyl)butane-1-sulfonate?
The InChIKey is ADPWDMDFWQLHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO3S/c1-4-5-6(7(2)3)11(8,9)10/h6H,4-5H2,1-3H3,(H,8,9,10).
What are the key properties of 1-(dimethylazaniumyl)butane-1-sulfonate?
1-(dimethylazaniumyl)butane-1-sulfonate has a molecular weight of 181.26 g/mol, XLogP of -1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylazaniumyl)butane-1-sulfonate is sourced from PubChem (CID 138404179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).