1,2-dimethyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonic acid

C9H18F3N2O3S+ — CID 88506176

IUPAC1,2-dimethyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonic acid
SMILESCC1CN2CC[N+]1(C)CC2.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C8H17N2.CHF3O3S/c1-8-7-9-3-5-10(8,2)6-4-9;2-1(3,4)8(5,6)7/h8H,3-7H2,1-2H3;(H,5,6,7)/q+1;
InChIKeyLNJXUYOIEHXAPE-UHFFFAOYSA-N
MW291.31 g/mol
LogP0.54
Rot. Bonds

About 1,2-dimethyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonic acid

1,2-dimethyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonic acid (PubChem CID 88506176) has the molecular formula C9H18F3N2O3S+ and a molecular weight of 291.31 g/mol. Its IUPAC name is 1,2-dimethyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name1,2-dimethyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonic acid
PubChem CID88506176
Molecular FormulaC9H18F3N2O3S+
Molecular Weight291.31 g/mol
Exact Mass291.10
IUPAC Name1,2-dimethyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonic acid
SMILESCC1CN2CC[N+]1(C)CC2.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C8H17N2.CHF3O3S/c1-8-7-9-3-5-10(8,2)6-4-9;2-1(3,4)8(5,6)7/h8H,3-7H2,1-2H3;(H,5,6,7)/q+1;
InChIKeyLNJXUYOIEHXAPE-UHFFFAOYSA-N
XLogP0.54
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-Methyl-4-aza-1-azoniabicyclo[2,2,2]octane triflate
CID 15252130
1-Ethyl-4-aza-1-azoniabicyclo[2,2,2]octane triflate
CID 15252136
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
1-Methyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonic acid
CID 88427877
1,4-Diazabicyclo[2.2.2]octane;trifluoromethanesulfonic acid
CID 171928370
1-(3-Azidobutyl)-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;trifluoromethanesulfonic acid
CID 171932717
1-Methyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;trifluoromethanesulfonic acid
CID 171923316
1-Propyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;trifluoromethanesulfonic acid
CID 171923643

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonic acid?
The IUPAC name of 1,2-dimethyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonic acid (CID 88506176) is 1,2-dimethyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonic acid.
What is the SMILES notation for 1,2-dimethyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonic acid?
The canonical SMILES for 1,2-dimethyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonic acid is CC1CN2CC[N+]1(C)CC2.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 1,2-dimethyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonic acid?
The InChIKey is LNJXUYOIEHXAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N2.CHF3O3S/c1-8-7-9-3-5-10(8,2)6-4-9;2-1(3,4)8(5,6)7/h8H,3-7H2,1-2H3;(H,5,6,7)/q+1;.
What are the key properties of 1,2-dimethyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonic acid?
1,2-dimethyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonic acid has a molecular weight of 291.31 g/mol, XLogP of 0.54, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonic acid is sourced from PubChem (CID 88506176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).