1-propyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;trifluoromethanesulfonic acid

C11H20F6N2O6S2 — CID 171923643

IUPAC1-propyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;trifluoromethanesulfonic acid
SMILESCCC[N+]12CCN(CC1)CC2.O=S(=O)(O)C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C9H19N2.2CHF3O3S/c1-2-6-11-7-3-10(4-8-11)5-9-11;2*2-1(3,4)8(5,6)7/h2-9H2,1H3;2*(H,5,6,7)/q+1;;/p-1
InChIKeyNTBKSMBAIZMMJC-UHFFFAOYSA-M
MW454.41 g/mol
LogP0.99
Rot. Bonds2

About 1-propyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;trifluoromethanesulfonic acid

1-propyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;trifluoromethanesulfonic acid (PubChem CID 171923643) has the molecular formula C11H20F6N2O6S2 and a molecular weight of 454.41 g/mol. Its IUPAC name is 1-propyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name1-propyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;trifluoromethanesulfonic acid
PubChem CID171923643
Molecular FormulaC11H20F6N2O6S2
Molecular Weight454.41 g/mol
Exact Mass454.07
IUPAC Name1-propyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;trifluoromethanesulfonic acid
SMILESCCC[N+]12CCN(CC1)CC2.O=S(=O)(O)C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C9H19N2.2CHF3O3S/c1-2-6-11-7-3-10(4-8-11)5-9-11;2*2-1(3,4)8(5,6)7/h2-9H2,1H3;2*(H,5,6,7)/q+1;;/p-1
InChIKeyNTBKSMBAIZMMJC-UHFFFAOYSA-M
XLogP0.99
TPSA114.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.41
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 1-propyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;trifluoromethanesulfonic acid?
The IUPAC name of 1-propyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;trifluoromethanesulfonic acid (CID 171923643) is 1-propyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;trifluoromethanesulfonic acid.
What is the SMILES notation for 1-propyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;trifluoromethanesulfonic acid?
The canonical SMILES for 1-propyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;trifluoromethanesulfonic acid is CCC[N+]12CCN(CC1)CC2.O=S(=O)(O)C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-propyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;trifluoromethanesulfonic acid?
The InChIKey is NTBKSMBAIZMMJC-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H19N2.2CHF3O3S/c1-2-6-11-7-3-10(4-8-11)5-9-11;2*2-1(3,4)8(5,6)7/h2-9H2,1H3;2*(H,5,6,7)/q+1;;/p-1.
What are the key properties of 1-propyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;trifluoromethanesulfonic acid?
1-propyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;trifluoromethanesulfonic acid has a molecular weight of 454.41 g/mol, XLogP of 0.99, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;trifluoromethanesulfonic acid is sourced from PubChem (CID 171923643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).