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

C16H29F7N2O6S2 — CID 10530532

IUPAC1-fluoro-4-octyl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)
SMILESCCCCCCCC[N+]12CC[N+](F)(CC1)CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C14H29FN2.2CHF3O3S/c1-2-3-4-5-6-7-8-16-9-12-17(15,13-10-16)14-11-16;2*2-1(3,4)8(5,6)7/h2-14H2,1H3;2*(H,5,6,7)/q+2;;/p-2
InChIKeySHUZMOLKLJDKAF-UHFFFAOYSA-L
MW542.54 g/mol
LogP2.99
Rot. Bonds7

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

1-fluoro-4-octyl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate) (PubChem CID 10530532) has the molecular formula C16H29F7N2O6S2 and a molecular weight of 542.54 g/mol. Its IUPAC name is 1-fluoro-4-octyl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Name1-fluoro-4-octyl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)
PubChem CID10530532
Molecular FormulaC16H29F7N2O6S2
Molecular Weight542.54 g/mol
Exact Mass542.14
IUPAC Name1-fluoro-4-octyl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)
SMILESCCCCCCCC[N+]12CC[N+](F)(CC1)CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C14H29FN2.2CHF3O3S/c1-2-3-4-5-6-7-8-16-9-12-17(15,13-10-16)14-11-16;2*2-1(3,4)8(5,6)7/h2-14H2,1H3;2*(H,5,6,7)/q+2;;/p-2
InChIKeySHUZMOLKLJDKAF-UHFFFAOYSA-L
XLogP2.99
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.54
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'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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Related Compounds

1-Hexyl-1,4-diaza(2.2.2)bicyclooctanium bis(trifluoromethylsulfonyl)imide
CID 121235733
1-Octyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate
CID 15252137
Bis(trifluoromethylsulfonyl)azanide;1-pentyl-4-aza-1-azoniabicyclo[2.2.2]octane
CID 157243920

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-octyl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)?
The IUPAC name of 1-fluoro-4-octyl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate) (CID 10530532) is 1-fluoro-4-octyl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate).
What is the SMILES notation for 1-fluoro-4-octyl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)?
The canonical SMILES for 1-fluoro-4-octyl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate) is CCCCCCCC[N+]12CC[N+](F)(CC1)CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-fluoro-4-octyl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)?
The InChIKey is SHUZMOLKLJDKAF-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H29FN2.2CHF3O3S/c1-2-3-4-5-6-7-8-16-9-12-17(15,13-10-16)14-11-16;2*2-1(3,4)8(5,6)7/h2-14H2,1H3;2*(H,5,6,7)/q+2;;/p-2.
What are the key properties of 1-fluoro-4-octyl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)?
1-fluoro-4-octyl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate) has a molecular weight of 542.54 g/mol, XLogP of 2.99, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-octyl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 10530532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).