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

C12H21F6N5O6S2 — CID 22457559

IUPAC1-(4-azidobutyl)-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+]=NCCCC[N+]12CC[NH+](CC1)CC2
InChIInChI=1S/C10H20N5.2CHF3O3S/c11-13-12-3-1-2-7-15-8-4-14(5-9-15)6-10-15;2*2-1(3,4)8(5,6)7/h1-10H2;2*(H,5,6,7)/q+1;;/p-1
InChIKeyJZFCVSZVWHMDMP-UHFFFAOYSA-M
MW509.45 g/mol
LogP-0.09
Rot. Bonds5

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

1-(4-azidobutyl)-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate) (PubChem CID 22457559) has the molecular formula C12H21F6N5O6S2 and a molecular weight of 509.45 g/mol. Its IUPAC name is 1-(4-azidobutyl)-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Name1-(4-azidobutyl)-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)
PubChem CID22457559
Molecular FormulaC12H21F6N5O6S2
Molecular Weight509.45 g/mol
Exact Mass509.08
IUPAC Name1-(4-azidobutyl)-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+]=NCCCC[N+]12CC[NH+](CC1)CC2
InChIInChI=1S/C10H20N5.2CHF3O3S/c11-13-12-3-1-2-7-15-8-4-14(5-9-15)6-10-15;2*2-1(3,4)8(5,6)7/h1-10H2;2*(H,5,6,7)/q+1;;/p-1
InChIKeyJZFCVSZVWHMDMP-UHFFFAOYSA-M
XLogP-0.09
TPSA167.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.45
LogP ≤ 5-0.09
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-(4-azidobutyl)-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)?
The IUPAC name of 1-(4-azidobutyl)-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate) (CID 22457559) is 1-(4-azidobutyl)-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate).
What is the SMILES notation for 1-(4-azidobutyl)-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)?
The canonical SMILES for 1-(4-azidobutyl)-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+]=NCCCC[N+]12CC[NH+](CC1)CC2.
What is the InChIKey of 1-(4-azidobutyl)-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)?
The InChIKey is JZFCVSZVWHMDMP-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H20N5.2CHF3O3S/c11-13-12-3-1-2-7-15-8-4-14(5-9-15)6-10-15;2*2-1(3,4)8(5,6)7/h1-10H2;2*(H,5,6,7)/q+1;;/p-1.
What are the key properties of 1-(4-azidobutyl)-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)?
1-(4-azidobutyl)-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate) has a molecular weight of 509.45 g/mol, XLogP of -0.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-azidobutyl)-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 22457559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).