3-(3-ethylimidazol-1-ium-1-yl)propane-1,2-diol;bis(trifluoromethanesulfonamide)

C10H19F6N4O6S2+ — CID 87262808

IUPAC3-(3-ethylimidazol-1-ium-1-yl)propane-1,2-diol;bis(trifluoromethanesulfonamide)
SMILESCCn1cc[n+](CC(O)CO)c1.NS(=O)(=O)C(F)(F)F.NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H15N2O2.2CH2F3NO2S/c1-2-9-3-4-10(7-9)5-8(12)6-11;2*2-1(3,4)8(5,6)7/h3-4,7-8,11-12H,2,5-6H2,1H3;2*(H2,5,6,7)/q+1;;
InChIKeyOPNLESMIZWRDBV-UHFFFAOYSA-N
MW469.41 g/mol
LogP-1.26
Rot. Bonds4

About 3-(3-ethylimidazol-1-ium-1-yl)propane-1,2-diol;bis(trifluoromethanesulfonamide)

3-(3-ethylimidazol-1-ium-1-yl)propane-1,2-diol;bis(trifluoromethanesulfonamide) (PubChem CID 87262808) has the molecular formula C10H19F6N4O6S2+ and a molecular weight of 469.41 g/mol. Its IUPAC name is 3-(3-ethylimidazol-1-ium-1-yl)propane-1,2-diol;bis(trifluoromethanesulfonamide).

Molecular Properties

Compound Name3-(3-ethylimidazol-1-ium-1-yl)propane-1,2-diol;bis(trifluoromethanesulfonamide)
PubChem CID87262808
Molecular FormulaC10H19F6N4O6S2+
Molecular Weight469.41 g/mol
Exact Mass469.06
IUPAC Name3-(3-ethylimidazol-1-ium-1-yl)propane-1,2-diol;bis(trifluoromethanesulfonamide)
SMILESCCn1cc[n+](CC(O)CO)c1.NS(=O)(=O)C(F)(F)F.NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H15N2O2.2CH2F3NO2S/c1-2-9-3-4-10(7-9)5-8(12)6-11;2*2-1(3,4)8(5,6)7/h3-4,7-8,11-12H,2,5-6H2,1H3;2*(H2,5,6,7)/q+1;;
InChIKeyOPNLESMIZWRDBV-UHFFFAOYSA-N
XLogP-1.26
TPSA169.59 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.41
LogP ≤ 5-1.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-(3-ethylimidazol-1-ium-1-yl)propane-1,2-diol;bis(trifluoromethanesulfonamide) 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-ethylimidazol-1-ium-1-yl)propane-1,2-diol;bis(trifluoromethanesulfonamide)?
The IUPAC name of 3-(3-ethylimidazol-1-ium-1-yl)propane-1,2-diol;bis(trifluoromethanesulfonamide) (CID 87262808) is 3-(3-ethylimidazol-1-ium-1-yl)propane-1,2-diol;bis(trifluoromethanesulfonamide).
What is the SMILES notation for 3-(3-ethylimidazol-1-ium-1-yl)propane-1,2-diol;bis(trifluoromethanesulfonamide)?
The canonical SMILES for 3-(3-ethylimidazol-1-ium-1-yl)propane-1,2-diol;bis(trifluoromethanesulfonamide) is CCn1cc[n+](CC(O)CO)c1.NS(=O)(=O)C(F)(F)F.NS(=O)(=O)C(F)(F)F.
What is the InChIKey of 3-(3-ethylimidazol-1-ium-1-yl)propane-1,2-diol;bis(trifluoromethanesulfonamide)?
The InChIKey is OPNLESMIZWRDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N2O2.2CH2F3NO2S/c1-2-9-3-4-10(7-9)5-8(12)6-11;2*2-1(3,4)8(5,6)7/h3-4,7-8,11-12H,2,5-6H2,1H3;2*(H2,5,6,7)/q+1;;.
What are the key properties of 3-(3-ethylimidazol-1-ium-1-yl)propane-1,2-diol;bis(trifluoromethanesulfonamide)?
3-(3-ethylimidazol-1-ium-1-yl)propane-1,2-diol;bis(trifluoromethanesulfonamide) has a molecular weight of 469.41 g/mol, XLogP of -1.26, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethylimidazol-1-ium-1-yl)propane-1,2-diol;bis(trifluoromethanesulfonamide) is sourced from PubChem (CID 87262808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).