1-propyl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)

C11H20F6N2O6S2 — CID 159877277

IUPAC1-propyl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)
SMILESCCC[N+]12CC[NH+](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
LogP-0.77
Rot. Bonds2

About 1-propyl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)

1-propyl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate) (PubChem CID 159877277) has the molecular formula C11H20F6N2O6S2 and a molecular weight of 454.41 g/mol. Its IUPAC name is 1-propyl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Name1-propyl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)
PubChem CID159877277
Molecular FormulaC11H20F6N2O6S2
Molecular Weight454.41 g/mol
Exact Mass454.07
IUPAC Name1-propyl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)
SMILESCCC[N+]12CC[NH+](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
XLogP-0.77
TPSA118.84 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 ≤ 5-0.77
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-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)?
The IUPAC name of 1-propyl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate) (CID 159877277) is 1-propyl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate).
What is the SMILES notation for 1-propyl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)?
The canonical SMILES for 1-propyl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate) is CCC[N+]12CC[NH+](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-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)?
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-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)?
1-propyl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate) has a molecular weight of 454.41 g/mol, XLogP of -0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 159877277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).