1-(3-azidopropyl)-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)

C11H19F6N5O6S2 — CID 22457548

IUPAC1-(3-azidopropyl)-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+]=NCCC[N+]12CC[NH+](CC1)CC2
InChIInChI=1S/C9H18N5.2CHF3O3S/c10-12-11-2-1-6-14-7-3-13(4-8-14)5-9-14;2*2-1(3,4)8(5,6)7/h1-9H2;2*(H,5,6,7)/q+1;;/p-1
InChIKeyNEUFCMWRKLHWRX-UHFFFAOYSA-M
MW495.42 g/mol
LogP-0.48
Rot. Bonds4

About 1-(3-azidopropyl)-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)

1-(3-azidopropyl)-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate) (PubChem CID 22457548) has the molecular formula C11H19F6N5O6S2 and a molecular weight of 495.42 g/mol. Its IUPAC name is 1-(3-azidopropyl)-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Name1-(3-azidopropyl)-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)
PubChem CID22457548
Molecular FormulaC11H19F6N5O6S2
Molecular Weight495.42 g/mol
Exact Mass495.07
IUPAC Name1-(3-azidopropyl)-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+]=NCCC[N+]12CC[NH+](CC1)CC2
InChIInChI=1S/C9H18N5.2CHF3O3S/c10-12-11-2-1-6-14-7-3-13(4-8-14)5-9-14;2*2-1(3,4)8(5,6)7/h1-9H2;2*(H,5,6,7)/q+1;;/p-1
InChIKeyNEUFCMWRKLHWRX-UHFFFAOYSA-M
XLogP-0.48
TPSA167.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.42
LogP ≤ 5-0.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-azidopropyl)-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)?
The IUPAC name of 1-(3-azidopropyl)-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate) (CID 22457548) is 1-(3-azidopropyl)-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate).
What is the SMILES notation for 1-(3-azidopropyl)-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)?
The canonical SMILES for 1-(3-azidopropyl)-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+]=NCCC[N+]12CC[NH+](CC1)CC2.
What is the InChIKey of 1-(3-azidopropyl)-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)?
The InChIKey is NEUFCMWRKLHWRX-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H18N5.2CHF3O3S/c10-12-11-2-1-6-14-7-3-13(4-8-14)5-9-14;2*2-1(3,4)8(5,6)7/h1-9H2;2*(H,5,6,7)/q+1;;/p-1.
What are the key properties of 1-(3-azidopropyl)-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)?
1-(3-azidopropyl)-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate) has a molecular weight of 495.42 g/mol, XLogP of -0.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-azidopropyl)-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 22457548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).