4-(trimethylazaniumyl)butane-1-sulfonate

C7H17NO3S — CID 58196109

IUPAC4-(trimethylazaniumyl)butane-1-sulfonate
SMILESC[N+](C)(C)CCCCS(=O)(=O)[O-]
InChIInChI=1S/C7H17NO3S/c1-8(2,3)6-4-5-7-12(9,10)11/h4-7H2,1-3H3
InChIKeyVEIOYKCZLYJNRD-UHFFFAOYSA-N
MW195.28 g/mol
LogP0.02
Rot. Bonds5

About 4-(trimethylazaniumyl)butane-1-sulfonate

4-(trimethylazaniumyl)butane-1-sulfonate (PubChem CID 58196109) has the molecular formula C7H17NO3S and a molecular weight of 195.28 g/mol. Its IUPAC name is 4-(trimethylazaniumyl)butane-1-sulfonate.

Molecular Properties

Compound Name4-(trimethylazaniumyl)butane-1-sulfonate
PubChem CID58196109
Molecular FormulaC7H17NO3S
Molecular Weight195.28 g/mol
Exact Mass195.09
IUPAC Name4-(trimethylazaniumyl)butane-1-sulfonate
SMILESC[N+](C)(C)CCCCS(=O)(=O)[O-]
InChIInChI=1S/C7H17NO3S/c1-8(2,3)6-4-5-7-12(9,10)11/h4-7H2,1-3H3
InChIKeyVEIOYKCZLYJNRD-UHFFFAOYSA-N
XLogP0.02
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.28
LogP ≤ 50.02
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'}

Analyze 4-(trimethylazaniumyl)butane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(trimethylazaniumyl)butane-1-sulfonate?
The IUPAC name of 4-(trimethylazaniumyl)butane-1-sulfonate (CID 58196109) is 4-(trimethylazaniumyl)butane-1-sulfonate.
What is the SMILES notation for 4-(trimethylazaniumyl)butane-1-sulfonate?
The canonical SMILES for 4-(trimethylazaniumyl)butane-1-sulfonate is C[N+](C)(C)CCCCS(=O)(=O)[O-].
What is the InChIKey of 4-(trimethylazaniumyl)butane-1-sulfonate?
The InChIKey is VEIOYKCZLYJNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17NO3S/c1-8(2,3)6-4-5-7-12(9,10)11/h4-7H2,1-3H3.
What are the key properties of 4-(trimethylazaniumyl)butane-1-sulfonate?
4-(trimethylazaniumyl)butane-1-sulfonate has a molecular weight of 195.28 g/mol, XLogP of 0.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trimethylazaniumyl)butane-1-sulfonate is sourced from PubChem (CID 58196109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).