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

C20H38N2O3S — CID 102052561

IUPAC3-(3-tetradecylimidazol-1-ium-1-yl)propane-1-sulfonate
SMILESCCCCCCCCCCCCCCn1cc[n+](CCCS(=O)(=O)[O-])c1
InChIInChI=1S/C20H38N2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-21-17-18-22(20-21)16-14-19-26(23,24)25/h17-18,20H,2-16,19H2,1H3
InChIKeyREHWOBGRFIOVAV-UHFFFAOYSA-N
MW386.60 g/mol
LogP4.41
Rot. Bonds17

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

3-(3-tetradecylimidazol-1-ium-1-yl)propane-1-sulfonate (PubChem CID 102052561) has the molecular formula C20H38N2O3S and a molecular weight of 386.60 g/mol. Its IUPAC name is 3-(3-tetradecylimidazol-1-ium-1-yl)propane-1-sulfonate.

Molecular Properties

Compound Name3-(3-tetradecylimidazol-1-ium-1-yl)propane-1-sulfonate
PubChem CID102052561
Molecular FormulaC20H38N2O3S
Molecular Weight386.60 g/mol
Exact Mass386.26
IUPAC Name3-(3-tetradecylimidazol-1-ium-1-yl)propane-1-sulfonate
SMILESCCCCCCCCCCCCCCn1cc[n+](CCCS(=O)(=O)[O-])c1
InChIInChI=1S/C20H38N2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-21-17-18-22(20-21)16-14-19-26(23,24)25/h17-18,20H,2-16,19H2,1H3
InChIKeyREHWOBGRFIOVAV-UHFFFAOYSA-N
XLogP4.41
TPSA66.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.60
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-(3-tetradecylimidazol-1-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-tetradecylimidazol-1-ium-1-yl)propane-1-sulfonate?
The IUPAC name of 3-(3-tetradecylimidazol-1-ium-1-yl)propane-1-sulfonate (CID 102052561) is 3-(3-tetradecylimidazol-1-ium-1-yl)propane-1-sulfonate.
What is the SMILES notation for 3-(3-tetradecylimidazol-1-ium-1-yl)propane-1-sulfonate?
The canonical SMILES for 3-(3-tetradecylimidazol-1-ium-1-yl)propane-1-sulfonate is CCCCCCCCCCCCCCn1cc[n+](CCCS(=O)(=O)[O-])c1.
What is the InChIKey of 3-(3-tetradecylimidazol-1-ium-1-yl)propane-1-sulfonate?
The InChIKey is REHWOBGRFIOVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-21-17-18-22(20-21)16-14-19-26(23,24)25/h17-18,20H,2-16,19H2,1H3.
What are the key properties of 3-(3-tetradecylimidazol-1-ium-1-yl)propane-1-sulfonate?
3-(3-tetradecylimidazol-1-ium-1-yl)propane-1-sulfonate has a molecular weight of 386.60 g/mol, XLogP of 4.41, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tetradecylimidazol-1-ium-1-yl)propane-1-sulfonate is sourced from PubChem (CID 102052561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).