1-(2-azidoethyl)-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;trifluoromethanesulfonic acid

C10H17F6N5O6S2 — CID 171926157

IUPAC1-(2-azidoethyl)-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;trifluoromethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[N-]=[N+]=NCC[N+]12CCN(CC1)CC2
InChIInChI=1S/C8H16N5.2CHF3O3S/c9-11-10-1-5-13-6-2-12(3-7-13)4-8-13;2*2-1(3,4)8(5,6)7/h1-8H2;2*(H,5,6,7)/q+1;;/p-1
InChIKeyUCQWPYNNGJHTLJ-UHFFFAOYSA-M
MW481.40 g/mol
LogP0.89
Rot. Bonds3

About 1-(2-azidoethyl)-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;trifluoromethanesulfonic acid

1-(2-azidoethyl)-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;trifluoromethanesulfonic acid (PubChem CID 171926157) has the molecular formula C10H17F6N5O6S2 and a molecular weight of 481.40 g/mol. Its IUPAC name is 1-(2-azidoethyl)-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name1-(2-azidoethyl)-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;trifluoromethanesulfonic acid
PubChem CID171926157
Molecular FormulaC10H17F6N5O6S2
Molecular Weight481.40 g/mol
Exact Mass481.05
IUPAC Name1-(2-azidoethyl)-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;trifluoromethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[N-]=[N+]=NCC[N+]12CCN(CC1)CC2
InChIInChI=1S/C8H16N5.2CHF3O3S/c9-11-10-1-5-13-6-2-12(3-7-13)4-8-13;2*2-1(3,4)8(5,6)7/h1-8H2;2*(H,5,6,7)/q+1;;/p-1
InChIKeyUCQWPYNNGJHTLJ-UHFFFAOYSA-M
XLogP0.89
TPSA163.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.40
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

Bis(trifluoromethylsulfonyl)azanide;1-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane
CID 129729417
Trifluoromethylsulfonyl-[4-(trifluoromethylsulfonylazanidyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]azanide
CID 177547058
1-Ethyl-4-fluoro-1,4-diazoniabicyclo[2,2,2]octane ditriflate
CID 10742526
1,4-Difluoro-1,4-diazoniabicyclo[2.2.2]octane bistriflate
CID 15217965
1-Fluoro-4-(2,2,2-trifluoroethyl)-1,4-diazoniabicyclo-[2,2,2]octane Ditriflate
CID 15252128
Methyl-N-methyl-1,4-diazoniabicyclo[2,2,2]octane Triflate
CID 19911836
1-(2-Azidoethyl)-1,4-diazoniabicyclo[2.2.2]octane;trifluoromethanesulfonate
CID 22457518
1-Fluoro-4-methyl-1,4-diazoniabicyclo[2.2.2]octane;trifluoromethanesulfonic acid
CID 87245078
1-Methyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonic acid
CID 88427877
1,4-Diethyl-1,4-diazoniabicyclo[2.2.2]octane;trifluoromethanesulfonate
CID 140359603
1,4-Diazabicyclo[2.2.2]octane;bis(trifluoromethanesulfonic acid)
CID 171923021
1-(5-Azidopentyl)-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;trifluoromethanesulfonic acid
CID 171926592

Frequently Asked Questions

What is the IUPAC name of 1-(2-azidoethyl)-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;trifluoromethanesulfonic acid?
The IUPAC name of 1-(2-azidoethyl)-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;trifluoromethanesulfonic acid (CID 171926157) is 1-(2-azidoethyl)-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;trifluoromethanesulfonic acid.
What is the SMILES notation for 1-(2-azidoethyl)-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;trifluoromethanesulfonic acid?
The canonical SMILES for 1-(2-azidoethyl)-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;trifluoromethanesulfonic acid is O=S(=O)(O)C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[N-]=[N+]=NCC[N+]12CCN(CC1)CC2.
What is the InChIKey of 1-(2-azidoethyl)-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;trifluoromethanesulfonic acid?
The InChIKey is UCQWPYNNGJHTLJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H16N5.2CHF3O3S/c9-11-10-1-5-13-6-2-12(3-7-13)4-8-13;2*2-1(3,4)8(5,6)7/h1-8H2;2*(H,5,6,7)/q+1;;/p-1.
What are the key properties of 1-(2-azidoethyl)-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;trifluoromethanesulfonic acid?
1-(2-azidoethyl)-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;trifluoromethanesulfonic acid has a molecular weight of 481.40 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-azidoethyl)-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;trifluoromethanesulfonic acid is sourced from PubChem (CID 171926157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).