4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid

C8H15N2O3S+ — CID 11290045

IUPAC4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid
SMILESC[n+]1ccn(CCCCS(=O)(=O)O)c1
InChIInChI=1S/C8H14N2O3S/c1-9-5-6-10(8-9)4-2-3-7-14(11,12)13/h5-6,8H,2-4,7H2,1H3/p+1
InChIKeyMWTPWZNBIZUXBT-UHFFFAOYSA-O
MW219.29 g/mol
LogP-0.02
Rot. Bonds5

About 4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid

4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid (PubChem CID 11290045) has the molecular formula C8H15N2O3S+ and a molecular weight of 219.29 g/mol. Its IUPAC name is 4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid.

Molecular Properties

Compound Name4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid
PubChem CID11290045
Molecular FormulaC8H15N2O3S+
Molecular Weight219.29 g/mol
Exact Mass219.08
IUPAC Name4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid
SMILESC[n+]1ccn(CCCCS(=O)(=O)O)c1
InChIInChI=1S/C8H14N2O3S/c1-9-5-6-10(8-9)4-2-3-7-14(11,12)13/h5-6,8H,2-4,7H2,1H3/p+1
InChIKeyMWTPWZNBIZUXBT-UHFFFAOYSA-O
XLogP-0.02
TPSA63.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid 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-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid?
The IUPAC name of 4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid (CID 11290045) is 4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid.
What is the SMILES notation for 4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid?
The canonical SMILES for 4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid is C[n+]1ccn(CCCCS(=O)(=O)O)c1.
What is the InChIKey of 4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid?
The InChIKey is MWTPWZNBIZUXBT-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H14N2O3S/c1-9-5-6-10(8-9)4-2-3-7-14(11,12)13/h5-6,8H,2-4,7H2,1H3/p+1.
What are the key properties of 4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid?
4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid has a molecular weight of 219.29 g/mol, XLogP of -0.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid is sourced from PubChem (CID 11290045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).