bis(2-hydroxyethyl)-dimethylazanium;trifluoromethanesulfonic acid

C7H17F3NO5S+ — CID 57483598

IUPACbis(2-hydroxyethyl)-dimethylazanium;trifluoromethanesulfonic acid
SMILESC[N+](C)(CCO)CCO.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C6H16NO2.CHF3O3S/c1-7(2,3-5-8)4-6-9;2-1(3,4)8(5,6)7/h8-9H,3-6H2,1-2H3;(H,5,6,7)/q+1;
InChIKeyIPUQOGTVIFTQLB-UHFFFAOYSA-N
MW284.28 g/mol
LogP-0.56
Rot. Bonds4

About bis(2-hydroxyethyl)-dimethylazanium;trifluoromethanesulfonic acid

bis(2-hydroxyethyl)-dimethylazanium;trifluoromethanesulfonic acid (PubChem CID 57483598) has the molecular formula C7H17F3NO5S+ and a molecular weight of 284.28 g/mol. Its IUPAC name is bis(2-hydroxyethyl)-dimethylazanium;trifluoromethanesulfonic acid.

Molecular Properties

Compound Namebis(2-hydroxyethyl)-dimethylazanium;trifluoromethanesulfonic acid
PubChem CID57483598
Molecular FormulaC7H17F3NO5S+
Molecular Weight284.28 g/mol
Exact Mass284.08
IUPAC Namebis(2-hydroxyethyl)-dimethylazanium;trifluoromethanesulfonic acid
SMILESC[N+](C)(CCO)CCO.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C6H16NO2.CHF3O3S/c1-7(2,3-5-8)4-6-9;2-1(3,4)8(5,6)7/h8-9H,3-6H2,1-2H3;(H,5,6,7)/q+1;
InChIKeyIPUQOGTVIFTQLB-UHFFFAOYSA-N
XLogP-0.56
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 5-0.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxyethyl)-dimethylazanium;trifluoromethanesulfonic acid?
The IUPAC name of bis(2-hydroxyethyl)-dimethylazanium;trifluoromethanesulfonic acid (CID 57483598) is bis(2-hydroxyethyl)-dimethylazanium;trifluoromethanesulfonic acid.
What is the SMILES notation for bis(2-hydroxyethyl)-dimethylazanium;trifluoromethanesulfonic acid?
The canonical SMILES for bis(2-hydroxyethyl)-dimethylazanium;trifluoromethanesulfonic acid is C[N+](C)(CCO)CCO.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of bis(2-hydroxyethyl)-dimethylazanium;trifluoromethanesulfonic acid?
The InChIKey is IPUQOGTVIFTQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H16NO2.CHF3O3S/c1-7(2,3-5-8)4-6-9;2-1(3,4)8(5,6)7/h8-9H,3-6H2,1-2H3;(H,5,6,7)/q+1;.
What are the key properties of bis(2-hydroxyethyl)-dimethylazanium;trifluoromethanesulfonic acid?
bis(2-hydroxyethyl)-dimethylazanium;trifluoromethanesulfonic acid has a molecular weight of 284.28 g/mol, XLogP of -0.56, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxyethyl)-dimethylazanium;trifluoromethanesulfonic acid is sourced from PubChem (CID 57483598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).