1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;trifluoromethanesulfonic acid

C9H16F6N2O6S2 — CID 171923316

IUPAC1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;trifluoromethanesulfonic acid
SMILESC[N+]12CCN(CC1)CC2.O=S(=O)(O)C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C7H15N2.2CHF3O3S/c1-9-5-2-8(3-6-9)4-7-9;2*2-1(3,4)8(5,6)7/h2-7H2,1H3;2*(H,5,6,7)/q+1;;/p-1
InChIKeyBVXSQQPTAFRLJR-UHFFFAOYSA-M
MW426.36 g/mol
LogP0.21
Rot. Bonds

About 1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;trifluoromethanesulfonic acid

1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;trifluoromethanesulfonic acid (PubChem CID 171923316) has the molecular formula C9H16F6N2O6S2 and a molecular weight of 426.36 g/mol. Its IUPAC name is 1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;trifluoromethanesulfonic acid
PubChem CID171923316
Molecular FormulaC9H16F6N2O6S2
Molecular Weight426.36 g/mol
Exact Mass426.04
IUPAC Name1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;trifluoromethanesulfonic acid
SMILESC[N+]12CCN(CC1)CC2.O=S(=O)(O)C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C7H15N2.2CHF3O3S/c1-9-5-2-8(3-6-9)4-7-9;2*2-1(3,4)8(5,6)7/h2-7H2,1H3;2*(H,5,6,7)/q+1;;/p-1
InChIKeyBVXSQQPTAFRLJR-UHFFFAOYSA-M
XLogP0.21
TPSA114.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.36
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

1-Fluoro-4-methyl-1,4-diazoniabicyclo [2,2,2]octane ditriflate
CID 15252126
Bis(trifluoromethylsulfonyl)azanide;1-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane
CID 129729417
CID 10715614
CID 10715614
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
1-Methyl-4-aza-1-azoniabicyclo[2,2,2]octane triflate
CID 15252130
1-(2,2,2-Trifluoroethyl)-4-aza-1-azoniabicyclo [2,2,2]octane triflate
CID 15252135
1-Ethyl-4-aza-1-azoniabicyclo[2,2,2]octane triflate
CID 15252136
Methyl-N-methyl-1,4-diazoniabicyclo[2,2,2]octane Triflate
CID 19911836
1,2,4-Trimethyl-1,4-diazoniabicyclo[2,2,2]octane ditriflate
CID 86745454
1-Fluoro-4-methyl-1,4-diazoniabicyclo[2.2.2]octane;trifluoromethanesulfonic acid
CID 87245078

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;trifluoromethanesulfonic acid?
The IUPAC name of 1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;trifluoromethanesulfonic acid (CID 171923316) is 1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;trifluoromethanesulfonic acid.
What is the SMILES notation for 1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;trifluoromethanesulfonic acid?
The canonical SMILES for 1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;trifluoromethanesulfonic acid is C[N+]12CCN(CC1)CC2.O=S(=O)(O)C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;trifluoromethanesulfonic acid?
The InChIKey is BVXSQQPTAFRLJR-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H15N2.2CHF3O3S/c1-9-5-2-8(3-6-9)4-7-9;2*2-1(3,4)8(5,6)7/h2-7H2,1H3;2*(H,5,6,7)/q+1;;/p-1.
What are the key properties of 1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;trifluoromethanesulfonic acid?
1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;trifluoromethanesulfonic acid has a molecular weight of 426.36 g/mol, XLogP of 0.21, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;trifluoromethanesulfonic acid is sourced from PubChem (CID 171923316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).