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

C12H23F6N4O6S2+ — CID 88714882

IUPAC3-(3-butylimidazol-1-ium-1-yl)propane-1,2-diol;bis(trifluoromethanesulfonamide)
SMILESCCCCn1cc[n+](CC(O)CO)c1.NS(=O)(=O)C(F)(F)F.NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H19N2O2.2CH2F3NO2S/c1-2-3-4-11-5-6-12(9-11)7-10(14)8-13;2*2-1(3,4)8(5,6)7/h5-6,9-10,13-14H,2-4,7-8H2,1H3;2*(H2,5,6,7)/q+1;;
InChIKeyIYYCXJUBECFXRN-UHFFFAOYSA-N
MW497.46 g/mol
LogP-0.48
Rot. Bonds6

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

3-(3-butylimidazol-1-ium-1-yl)propane-1,2-diol;bis(trifluoromethanesulfonamide) (PubChem CID 88714882) has the molecular formula C12H23F6N4O6S2+ and a molecular weight of 497.46 g/mol. Its IUPAC name is 3-(3-butylimidazol-1-ium-1-yl)propane-1,2-diol;bis(trifluoromethanesulfonamide).

Molecular Properties

Compound Name3-(3-butylimidazol-1-ium-1-yl)propane-1,2-diol;bis(trifluoromethanesulfonamide)
PubChem CID88714882
Molecular FormulaC12H23F6N4O6S2+
Molecular Weight497.46 g/mol
Exact Mass497.10
IUPAC Name3-(3-butylimidazol-1-ium-1-yl)propane-1,2-diol;bis(trifluoromethanesulfonamide)
SMILESCCCCn1cc[n+](CC(O)CO)c1.NS(=O)(=O)C(F)(F)F.NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H19N2O2.2CH2F3NO2S/c1-2-3-4-11-5-6-12(9-11)7-10(14)8-13;2*2-1(3,4)8(5,6)7/h5-6,9-10,13-14H,2-4,7-8H2,1H3;2*(H2,5,6,7)/q+1;;
InChIKeyIYYCXJUBECFXRN-UHFFFAOYSA-N
XLogP-0.48
TPSA169.59 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.46
LogP ≤ 5-0.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-butylimidazol-1-ium-1-yl)propane-1,2-diol;bis(trifluoromethanesulfonamide)?
The IUPAC name of 3-(3-butylimidazol-1-ium-1-yl)propane-1,2-diol;bis(trifluoromethanesulfonamide) (CID 88714882) is 3-(3-butylimidazol-1-ium-1-yl)propane-1,2-diol;bis(trifluoromethanesulfonamide).
What is the SMILES notation for 3-(3-butylimidazol-1-ium-1-yl)propane-1,2-diol;bis(trifluoromethanesulfonamide)?
The canonical SMILES for 3-(3-butylimidazol-1-ium-1-yl)propane-1,2-diol;bis(trifluoromethanesulfonamide) is CCCCn1cc[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-butylimidazol-1-ium-1-yl)propane-1,2-diol;bis(trifluoromethanesulfonamide)?
The InChIKey is IYYCXJUBECFXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N2O2.2CH2F3NO2S/c1-2-3-4-11-5-6-12(9-11)7-10(14)8-13;2*2-1(3,4)8(5,6)7/h5-6,9-10,13-14H,2-4,7-8H2,1H3;2*(H2,5,6,7)/q+1;;.
What are the key properties of 3-(3-butylimidazol-1-ium-1-yl)propane-1,2-diol;bis(trifluoromethanesulfonamide)?
3-(3-butylimidazol-1-ium-1-yl)propane-1,2-diol;bis(trifluoromethanesulfonamide) has a molecular weight of 497.46 g/mol, XLogP of -0.48, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-butylimidazol-1-ium-1-yl)propane-1,2-diol;bis(trifluoromethanesulfonamide) is sourced from PubChem (CID 88714882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).