1-(2-azidoethyl)-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)

C10H17F6N5O6S2 — CID 22457518

IUPAC1-(2-azidoethyl)-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.[N-]=[N+]=NCC[N+]12CC[NH+](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
LogP-0.87
Rot. Bonds3

About 1-(2-azidoethyl)-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)

1-(2-azidoethyl)-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate) (PubChem CID 22457518) has the molecular formula C10H17F6N5O6S2 and a molecular weight of 481.40 g/mol. Its IUPAC name is 1-(2-azidoethyl)-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Name1-(2-azidoethyl)-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)
PubChem CID22457518
Molecular FormulaC10H17F6N5O6S2
Molecular Weight481.40 g/mol
Exact Mass481.05
IUPAC Name1-(2-azidoethyl)-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.[N-]=[N+]=NCC[N+]12CC[NH+](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
XLogP-0.87
TPSA167.60 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 ≤ 5-0.87
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

1-(5-Azidopentyl)-1,4-diazoniabicyclo[2.2.2]octane;trifluoromethanesulfonate
CID 22457532
1-(3-Azidobutyl)-1,4-diazoniabicyclo[2.2.2]octane;trifluoromethanesulfonate
CID 22457545
1-(3-Azidopropyl)-1,4-diazoniabicyclo[2.2.2]octane;trifluoromethanesulfonate
CID 22457548
1-(4-Azidobutyl)-1,4-diazoniabicyclo[2.2.2]octane;trifluoromethanesulfonate
CID 22457559
1-Methyl-1,4-diazoniabicyclo[2.2.2]octane;trifluoromethanesulfonate
CID 157478891
Bis(4-aza-1-azoniabicyclo[2.2.2]octane);bis(trifluoromethanesulfonate)
CID 159944173
1-(2-Azidoethyl)-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;trifluoromethanesulfonic acid
CID 171926157
1,4-Diazoniabicyclo[2.2.2]octane;trifluoromethanesulfonate
CID 88367104
1-Propyl-1,4-diazoniabicyclo[2.2.2]octane;trifluoromethanesulfonate
CID 159877277

Frequently Asked Questions

What is the IUPAC name of 1-(2-azidoethyl)-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)?
The IUPAC name of 1-(2-azidoethyl)-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate) (CID 22457518) is 1-(2-azidoethyl)-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate).
What is the SMILES notation for 1-(2-azidoethyl)-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)?
The canonical SMILES for 1-(2-azidoethyl)-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.[N-]=[N+]=NCC[N+]12CC[NH+](CC1)CC2.
What is the InChIKey of 1-(2-azidoethyl)-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)?
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)-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)?
1-(2-azidoethyl)-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate) has a molecular weight of 481.40 g/mol, XLogP of -0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-azidoethyl)-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 22457518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).