3-(3-methylimidazol-3-ium-1-yl)propane-1-sulfonate

C7H12N2O3S — CID 10465511

IUPAC3-(3-methylimidazol-3-ium-1-yl)propane-1-sulfonate
SMILESC[n+]1ccn(CCCS(=O)(=O)[O-])c1
InChIInChI=1S/C7H12N2O3S/c1-8-4-5-9(7-8)3-2-6-13(10,11)12/h4-5,7H,2-3,6H2,1H3
InChIKeyNATMUPYZFJLLJZ-UHFFFAOYSA-N
MW204.25 g/mol
LogP-0.75
Rot. Bonds4

About 3-(3-methylimidazol-3-ium-1-yl)propane-1-sulfonate

3-(3-methylimidazol-3-ium-1-yl)propane-1-sulfonate (PubChem CID 10465511) has the molecular formula C7H12N2O3S and a molecular weight of 204.25 g/mol. Its IUPAC name is 3-(3-methylimidazol-3-ium-1-yl)propane-1-sulfonate.

Molecular Properties

Compound Name3-(3-methylimidazol-3-ium-1-yl)propane-1-sulfonate
PubChem CID10465511
Molecular FormulaC7H12N2O3S
Molecular Weight204.25 g/mol
Exact Mass204.06
IUPAC Name3-(3-methylimidazol-3-ium-1-yl)propane-1-sulfonate
SMILESC[n+]1ccn(CCCS(=O)(=O)[O-])c1
InChIInChI=1S/C7H12N2O3S/c1-8-4-5-9(7-8)3-2-6-13(10,11)12/h4-5,7H,2-3,6H2,1H3
InChIKeyNATMUPYZFJLLJZ-UHFFFAOYSA-N
XLogP-0.75
TPSA66.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 5-0.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(3-methylimidazol-3-ium-1-yl)propane-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 3-(3-methylimidazol-3-ium-1-yl)propane-1-sulfonate?
The IUPAC name of 3-(3-methylimidazol-3-ium-1-yl)propane-1-sulfonate (CID 10465511) is 3-(3-methylimidazol-3-ium-1-yl)propane-1-sulfonate.
What is the SMILES notation for 3-(3-methylimidazol-3-ium-1-yl)propane-1-sulfonate?
The canonical SMILES for 3-(3-methylimidazol-3-ium-1-yl)propane-1-sulfonate is C[n+]1ccn(CCCS(=O)(=O)[O-])c1.
What is the InChIKey of 3-(3-methylimidazol-3-ium-1-yl)propane-1-sulfonate?
The InChIKey is NATMUPYZFJLLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O3S/c1-8-4-5-9(7-8)3-2-6-13(10,11)12/h4-5,7H,2-3,6H2,1H3.
What are the key properties of 3-(3-methylimidazol-3-ium-1-yl)propane-1-sulfonate?
3-(3-methylimidazol-3-ium-1-yl)propane-1-sulfonate has a molecular weight of 204.25 g/mol, XLogP of -0.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylimidazol-3-ium-1-yl)propane-1-sulfonate is sourced from PubChem (CID 10465511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).