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

C11H21F6N4O6S2+ — CID 87262806

IUPAC3-(3-propylimidazol-1-ium-1-yl)propane-1,2-diol;bis(trifluoromethanesulfonamide)
SMILESCCCn1cc[n+](CC(O)CO)c1.NS(=O)(=O)C(F)(F)F.NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H17N2O2.2CH2F3NO2S/c1-2-3-10-4-5-11(8-10)6-9(13)7-12;2*2-1(3,4)8(5,6)7/h4-5,8-9,12-13H,2-3,6-7H2,1H3;2*(H2,5,6,7)/q+1;;
InChIKeyZTDXPOLFWQADDV-UHFFFAOYSA-N
MW483.43 g/mol
LogP-0.87
Rot. Bonds5

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

3-(3-propylimidazol-1-ium-1-yl)propane-1,2-diol;bis(trifluoromethanesulfonamide) (PubChem CID 87262806) has the molecular formula C11H21F6N4O6S2+ and a molecular weight of 483.43 g/mol. Its IUPAC name is 3-(3-propylimidazol-1-ium-1-yl)propane-1,2-diol;bis(trifluoromethanesulfonamide).

Molecular Properties

Compound Name3-(3-propylimidazol-1-ium-1-yl)propane-1,2-diol;bis(trifluoromethanesulfonamide)
PubChem CID87262806
Molecular FormulaC11H21F6N4O6S2+
Molecular Weight483.43 g/mol
Exact Mass483.08
IUPAC Name3-(3-propylimidazol-1-ium-1-yl)propane-1,2-diol;bis(trifluoromethanesulfonamide)
SMILESCCCn1cc[n+](CC(O)CO)c1.NS(=O)(=O)C(F)(F)F.NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H17N2O2.2CH2F3NO2S/c1-2-3-10-4-5-11(8-10)6-9(13)7-12;2*2-1(3,4)8(5,6)7/h4-5,8-9,12-13H,2-3,6-7H2,1H3;2*(H2,5,6,7)/q+1;;
InChIKeyZTDXPOLFWQADDV-UHFFFAOYSA-N
XLogP-0.87
TPSA169.59 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.43
LogP ≤ 5-0.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-(3-propylimidazol-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-propylimidazol-1-ium-1-yl)propane-1,2-diol;bis(trifluoromethanesulfonamide)?
The IUPAC name of 3-(3-propylimidazol-1-ium-1-yl)propane-1,2-diol;bis(trifluoromethanesulfonamide) (CID 87262806) is 3-(3-propylimidazol-1-ium-1-yl)propane-1,2-diol;bis(trifluoromethanesulfonamide).
What is the SMILES notation for 3-(3-propylimidazol-1-ium-1-yl)propane-1,2-diol;bis(trifluoromethanesulfonamide)?
The canonical SMILES for 3-(3-propylimidazol-1-ium-1-yl)propane-1,2-diol;bis(trifluoromethanesulfonamide) is CCCn1cc[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-propylimidazol-1-ium-1-yl)propane-1,2-diol;bis(trifluoromethanesulfonamide)?
The InChIKey is ZTDXPOLFWQADDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N2O2.2CH2F3NO2S/c1-2-3-10-4-5-11(8-10)6-9(13)7-12;2*2-1(3,4)8(5,6)7/h4-5,8-9,12-13H,2-3,6-7H2,1H3;2*(H2,5,6,7)/q+1;;.
What are the key properties of 3-(3-propylimidazol-1-ium-1-yl)propane-1,2-diol;bis(trifluoromethanesulfonamide)?
3-(3-propylimidazol-1-ium-1-yl)propane-1,2-diol;bis(trifluoromethanesulfonamide) has a molecular weight of 483.43 g/mol, XLogP of -0.87, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-propylimidazol-1-ium-1-yl)propane-1,2-diol;bis(trifluoromethanesulfonamide) is sourced from PubChem (CID 87262806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).