azane;methyl trifluoromethanesulfonate;trimethyl(oxiran-2-ylmethyl)azanium

C8H20F3N2O4S+ — CID 174501538

IUPACazane;methyl trifluoromethanesulfonate;trimethyl(oxiran-2-ylmethyl)azanium
SMILESCOS(=O)(=O)C(F)(F)F.C[N+](C)(C)CC1CO1.N
InChIInChI=1S/C6H14NO.C2H3F3O3S.H3N/c1-7(2,3)4-6-5-8-6;1-8-9(6,7)2(3,4)5;/h6H,4-5H2,1-3H3;1H3;1H3/q+1;;
InChIKeyCRSLVTKLEIRQSW-UHFFFAOYSA-N
MW297.32 g/mol
LogP0.74
Rot. Bonds3

About azane;methyl trifluoromethanesulfonate;trimethyl(oxiran-2-ylmethyl)azanium

azane;methyl trifluoromethanesulfonate;trimethyl(oxiran-2-ylmethyl)azanium (PubChem CID 174501538) has the molecular formula C8H20F3N2O4S+ and a molecular weight of 297.32 g/mol. Its IUPAC name is azane;methyl trifluoromethanesulfonate;trimethyl(oxiran-2-ylmethyl)azanium.

Molecular Properties

Compound Nameazane;methyl trifluoromethanesulfonate;trimethyl(oxiran-2-ylmethyl)azanium
PubChem CID174501538
Molecular FormulaC8H20F3N2O4S+
Molecular Weight297.32 g/mol
Exact Mass297.11
IUPAC Nameazane;methyl trifluoromethanesulfonate;trimethyl(oxiran-2-ylmethyl)azanium
SMILESCOS(=O)(=O)C(F)(F)F.C[N+](C)(C)CC1CO1.N
InChIInChI=1S/C6H14NO.C2H3F3O3S.H3N/c1-7(2,3)4-6-5-8-6;1-8-9(6,7)2(3,4)5;/h6H,4-5H2,1-3H3;1H3;1H3/q+1;;
InChIKeyCRSLVTKLEIRQSW-UHFFFAOYSA-N
XLogP0.74
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of azane;methyl trifluoromethanesulfonate;trimethyl(oxiran-2-ylmethyl)azanium?
The IUPAC name of azane;methyl trifluoromethanesulfonate;trimethyl(oxiran-2-ylmethyl)azanium (CID 174501538) is azane;methyl trifluoromethanesulfonate;trimethyl(oxiran-2-ylmethyl)azanium.
What is the SMILES notation for azane;methyl trifluoromethanesulfonate;trimethyl(oxiran-2-ylmethyl)azanium?
The canonical SMILES for azane;methyl trifluoromethanesulfonate;trimethyl(oxiran-2-ylmethyl)azanium is COS(=O)(=O)C(F)(F)F.C[N+](C)(C)CC1CO1.N.
What is the InChIKey of azane;methyl trifluoromethanesulfonate;trimethyl(oxiran-2-ylmethyl)azanium?
The InChIKey is CRSLVTKLEIRQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14NO.C2H3F3O3S.H3N/c1-7(2,3)4-6-5-8-6;1-8-9(6,7)2(3,4)5;/h6H,4-5H2,1-3H3;1H3;1H3/q+1;;.
What are the key properties of azane;methyl trifluoromethanesulfonate;trimethyl(oxiran-2-ylmethyl)azanium?
azane;methyl trifluoromethanesulfonate;trimethyl(oxiran-2-ylmethyl)azanium has a molecular weight of 297.32 g/mol, XLogP of 0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azane;methyl trifluoromethanesulfonate;trimethyl(oxiran-2-ylmethyl)azanium is sourced from PubChem (CID 174501538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).