4-(3-ethyl-1H-imidazole-1,3-diium-1-yl)butane-1-sulfonate

C9H17N2O3S+ — CID 101124684

IUPAC4-(3-ethyl-1H-imidazole-1,3-diium-1-yl)butane-1-sulfonate
SMILESCC[N+]1=C[NH+](CCCCS(=O)(=O)[O-])C=C1
InChIInChI=1S/C9H16N2O3S/c1-2-10-6-7-11(9-10)5-3-4-8-15(12,13)14/h6-7,9H,2-5,8H2,1H3/p+1
InChIKeyJXSFZDAFRMFWGK-UHFFFAOYSA-O
MW233.31 g/mol
LogP-1.26
Rot. Bonds6

About 4-(3-ethyl-1H-imidazole-1,3-diium-1-yl)butane-1-sulfonate

4-(3-ethyl-1H-imidazole-1,3-diium-1-yl)butane-1-sulfonate (PubChem CID 101124684) has the molecular formula C9H17N2O3S+ and a molecular weight of 233.31 g/mol. Its IUPAC name is 4-(3-ethyl-1H-imidazole-1,3-diium-1-yl)butane-1-sulfonate.

Molecular Properties

Compound Name4-(3-ethyl-1H-imidazole-1,3-diium-1-yl)butane-1-sulfonate
PubChem CID101124684
Molecular FormulaC9H17N2O3S+
Molecular Weight233.31 g/mol
Exact Mass233.10
IUPAC Name4-(3-ethyl-1H-imidazole-1,3-diium-1-yl)butane-1-sulfonate
SMILESCC[N+]1=C[NH+](CCCCS(=O)(=O)[O-])C=C1
InChIInChI=1S/C9H16N2O3S/c1-2-10-6-7-11(9-10)5-3-4-8-15(12,13)14/h6-7,9H,2-5,8H2,1H3/p+1
InChIKeyJXSFZDAFRMFWGK-UHFFFAOYSA-O
XLogP-1.26
TPSA64.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 5-1.26
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-ethyl-1H-imidazole-1,3-diium-1-yl)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-(3-ethyl-1H-imidazole-1,3-diium-1-yl)butane-1-sulfonate?
The IUPAC name of 4-(3-ethyl-1H-imidazole-1,3-diium-1-yl)butane-1-sulfonate (CID 101124684) is 4-(3-ethyl-1H-imidazole-1,3-diium-1-yl)butane-1-sulfonate.
What is the SMILES notation for 4-(3-ethyl-1H-imidazole-1,3-diium-1-yl)butane-1-sulfonate?
The canonical SMILES for 4-(3-ethyl-1H-imidazole-1,3-diium-1-yl)butane-1-sulfonate is CC[N+]1=C[NH+](CCCCS(=O)(=O)[O-])C=C1.
What is the InChIKey of 4-(3-ethyl-1H-imidazole-1,3-diium-1-yl)butane-1-sulfonate?
The InChIKey is JXSFZDAFRMFWGK-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H16N2O3S/c1-2-10-6-7-11(9-10)5-3-4-8-15(12,13)14/h6-7,9H,2-5,8H2,1H3/p+1.
What are the key properties of 4-(3-ethyl-1H-imidazole-1,3-diium-1-yl)butane-1-sulfonate?
4-(3-ethyl-1H-imidazole-1,3-diium-1-yl)butane-1-sulfonate has a molecular weight of 233.31 g/mol, XLogP of -1.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethyl-1H-imidazole-1,3-diium-1-yl)butane-1-sulfonate is sourced from PubChem (CID 101124684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).