1-ethyl-1,5,9-triazoniacyclododecane;tris(trifluoromethanesulfonate)

C14H28F9N3O9S3 — CID 139182339

IUPAC1-ethyl-1,5,9-triazoniacyclododecane;tris(trifluoromethanesulfonate)
SMILESCC[NH+]1CCC[NH2+]CCC[NH2+]CCC1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C11H25N3.3CHF3O3S/c1-2-14-10-4-8-12-6-3-7-13-9-5-11-14;3*2-1(3,4)8(5,6)7/h12-13H,2-11H2,1H3;3*(H,5,6,7)
InChIKeyMFKFQJSLUFJNDX-UHFFFAOYSA-N
MW649.57 g/mol
LogP-2.64
Rot. Bonds1

About 1-ethyl-1,5,9-triazoniacyclododecane;tris(trifluoromethanesulfonate)

1-ethyl-1,5,9-triazoniacyclododecane;tris(trifluoromethanesulfonate) (PubChem CID 139182339) has the molecular formula C14H28F9N3O9S3 and a molecular weight of 649.57 g/mol. Its IUPAC name is 1-ethyl-1,5,9-triazoniacyclododecane;tris(trifluoromethanesulfonate).

Molecular Properties

Compound Name1-ethyl-1,5,9-triazoniacyclododecane;tris(trifluoromethanesulfonate)
PubChem CID139182339
Molecular FormulaC14H28F9N3O9S3
Molecular Weight649.57 g/mol
Exact Mass649.08
IUPAC Name1-ethyl-1,5,9-triazoniacyclododecane;tris(trifluoromethanesulfonate)
SMILESCC[NH+]1CCC[NH2+]CCC[NH2+]CCC1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C11H25N3.3CHF3O3S/c1-2-14-10-4-8-12-6-3-7-13-9-5-11-14;3*2-1(3,4)8(5,6)7/h12-13H,2-11H2,1H3;3*(H,5,6,7)
InChIKeyMFKFQJSLUFJNDX-UHFFFAOYSA-N
XLogP-2.64
TPSA209.26 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.57
LogP ≤ 5-2.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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 1-ethyl-1,5,9-triazoniacyclododecane;tris(trifluoromethanesulfonate)?
The IUPAC name of 1-ethyl-1,5,9-triazoniacyclododecane;tris(trifluoromethanesulfonate) (CID 139182339) is 1-ethyl-1,5,9-triazoniacyclododecane;tris(trifluoromethanesulfonate).
What is the SMILES notation for 1-ethyl-1,5,9-triazoniacyclododecane;tris(trifluoromethanesulfonate)?
The canonical SMILES for 1-ethyl-1,5,9-triazoniacyclododecane;tris(trifluoromethanesulfonate) is CC[NH+]1CCC[NH2+]CCC[NH2+]CCC1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-ethyl-1,5,9-triazoniacyclododecane;tris(trifluoromethanesulfonate)?
The InChIKey is MFKFQJSLUFJNDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25N3.3CHF3O3S/c1-2-14-10-4-8-12-6-3-7-13-9-5-11-14;3*2-1(3,4)8(5,6)7/h12-13H,2-11H2,1H3;3*(H,5,6,7).
What are the key properties of 1-ethyl-1,5,9-triazoniacyclododecane;tris(trifluoromethanesulfonate)?
1-ethyl-1,5,9-triazoniacyclododecane;tris(trifluoromethanesulfonate) has a molecular weight of 649.57 g/mol, XLogP of -2.64, 1 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1,5,9-triazoniacyclododecane;tris(trifluoromethanesulfonate) is sourced from PubChem (CID 139182339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).