1-(chloromethyl)-4-(18F)fluoro-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)

C9H14ClF7N2O6S2 — CID 71520105

IUPAC1-(chloromethyl)-4-(18F)fluoro-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)
SMILESO=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[18F][N+]12CC[N+](CCl)(CC1)CC2
InChIInChI=1S/C7H14ClFN2.2CHF3O3S/c8-7-10-1-4-11(9,5-2-10)6-3-10;2*2-1(3,4)8(5,6)7/h1-7H2;2*(H,5,6,7)/q+2;;/p-2/i9-1;;
InChIKeyZBNYOLKEKKOKCU-CTOOLJQWSA-L
MW477.79 g/mol
LogP0.83
Rot. Bonds1

About 1-(chloromethyl)-4-(18F)fluoro-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)

1-(chloromethyl)-4-(18F)fluoro-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate) (PubChem CID 71520105) has the molecular formula C9H14ClF7N2O6S2 and a molecular weight of 477.79 g/mol. Its IUPAC name is 1-(chloromethyl)-4-(18F)fluoro-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Name1-(chloromethyl)-4-(18F)fluoro-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)
PubChem CID71520105
Molecular FormulaC9H14ClF7N2O6S2
Molecular Weight477.79 g/mol
Exact Mass476.99
IUPAC Name1-(chloromethyl)-4-(18F)fluoro-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)
SMILESO=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[18F][N+]12CC[N+](CCl)(CC1)CC2
InChIInChI=1S/C7H14ClFN2.2CHF3O3S/c8-7-10-1-4-11(9,5-2-10)6-3-10;2*2-1(3,4)8(5,6)7/h1-7H2;2*(H,5,6,7)/q+2;;/p-2/i9-1;;
InChIKeyZBNYOLKEKKOKCU-CTOOLJQWSA-L
XLogP0.83
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.79
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', '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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-4-(18F)fluoro-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)?
The IUPAC name of 1-(chloromethyl)-4-(18F)fluoro-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate) (CID 71520105) is 1-(chloromethyl)-4-(18F)fluoro-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate).
What is the SMILES notation for 1-(chloromethyl)-4-(18F)fluoro-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)?
The canonical SMILES for 1-(chloromethyl)-4-(18F)fluoro-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate) is O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[18F][N+]12CC[N+](CCl)(CC1)CC2.
What is the InChIKey of 1-(chloromethyl)-4-(18F)fluoro-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)?
The InChIKey is ZBNYOLKEKKOKCU-CTOOLJQWSA-L. The full InChI is InChI=1S/C7H14ClFN2.2CHF3O3S/c8-7-10-1-4-11(9,5-2-10)6-3-10;2*2-1(3,4)8(5,6)7/h1-7H2;2*(H,5,6,7)/q+2;;/p-2/i9-1;;.
What are the key properties of 1-(chloromethyl)-4-(18F)fluoro-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)?
1-(chloromethyl)-4-(18F)fluoro-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate) has a molecular weight of 477.79 g/mol, XLogP of 0.83, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-4-(18F)fluoro-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 71520105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).