1-(3-azidobutyl)-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;trifluoromethanesulfonic acid

C12H21F6N5O6S2 — CID 171932717

IUPAC1-(3-azidobutyl)-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;trifluoromethanesulfonic acid
SMILESCC(CC[N+]12CCN(CC1)CC2)N=[N+]=[N-].O=S(=O)(O)C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C10H20N5.2CHF3O3S/c1-10(12-13-11)2-6-15-7-3-14(4-8-15)5-9-15;2*2-1(3,4)8(5,6)7/h10H,2-9H2,1H3;2*(H,5,6,7)/q+1;;/p-1
InChIKeyOYIKEBHIZPAVEZ-UHFFFAOYSA-M
MW509.45 g/mol
LogP1.67
Rot. Bonds4

About 1-(3-azidobutyl)-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;trifluoromethanesulfonic acid

1-(3-azidobutyl)-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;trifluoromethanesulfonic acid (PubChem CID 171932717) has the molecular formula C12H21F6N5O6S2 and a molecular weight of 509.45 g/mol. Its IUPAC name is 1-(3-azidobutyl)-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name1-(3-azidobutyl)-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;trifluoromethanesulfonic acid
PubChem CID171932717
Molecular FormulaC12H21F6N5O6S2
Molecular Weight509.45 g/mol
Exact Mass509.08
IUPAC Name1-(3-azidobutyl)-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;trifluoromethanesulfonic acid
SMILESCC(CC[N+]12CCN(CC1)CC2)N=[N+]=[N-].O=S(=O)(O)C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C10H20N5.2CHF3O3S/c1-10(12-13-11)2-6-15-7-3-14(4-8-15)5-9-15;2*2-1(3,4)8(5,6)7/h10H,2-9H2,1H3;2*(H,5,6,7)/q+1;;/p-1
InChIKeyOYIKEBHIZPAVEZ-UHFFFAOYSA-M
XLogP1.67
TPSA163.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.45
LogP ≤ 51.67
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-(3-Azidobutyl)-1,4-diazoniabicyclo[2.2.2]octane;trifluoromethanesulfonate
CID 22457545
1,2,4-Trimethyl-1,4-diazoniabicyclo[2,2,2]octane ditriflate
CID 86745454
1,2-Dimethyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonic acid
CID 88506176
1-(2-Azidoethyl)-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;trifluoromethanesulfonic acid
CID 171926157
1-(5-Azidopentyl)-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;trifluoromethanesulfonic acid
CID 171926592
1-(4-Azidobutyl)-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;trifluoromethanesulfonic acid
CID 171931059
1-(3-Azidopropyl)-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;trifluoromethanesulfonic acid
CID 171932718
1-Propyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;trifluoromethanesulfonic acid
CID 171923643

Frequently Asked Questions

What is the IUPAC name of 1-(3-azidobutyl)-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;trifluoromethanesulfonic acid?
The IUPAC name of 1-(3-azidobutyl)-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;trifluoromethanesulfonic acid (CID 171932717) is 1-(3-azidobutyl)-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;trifluoromethanesulfonic acid.
What is the SMILES notation for 1-(3-azidobutyl)-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;trifluoromethanesulfonic acid?
The canonical SMILES for 1-(3-azidobutyl)-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;trifluoromethanesulfonic acid is CC(CC[N+]12CCN(CC1)CC2)N=[N+]=[N-].O=S(=O)(O)C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-(3-azidobutyl)-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;trifluoromethanesulfonic acid?
The InChIKey is OYIKEBHIZPAVEZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H20N5.2CHF3O3S/c1-10(12-13-11)2-6-15-7-3-14(4-8-15)5-9-15;2*2-1(3,4)8(5,6)7/h10H,2-9H2,1H3;2*(H,5,6,7)/q+1;;/p-1.
What are the key properties of 1-(3-azidobutyl)-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;trifluoromethanesulfonic acid?
1-(3-azidobutyl)-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;trifluoromethanesulfonic acid has a molecular weight of 509.45 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-azidobutyl)-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;trifluoromethanesulfonic acid is sourced from PubChem (CID 171932717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).