N,N-dimethylpyridin-1-ium-4-amine;trifluoromethanesulfonate

C8H11F3N2O3S — CID 18792629

IUPACN,N-dimethylpyridin-1-ium-4-amine;trifluoromethanesulfonate
SMILESCN(C)c1cc[nH+]cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C7H10N2.CHF3O3S/c1-9(2)7-3-5-8-6-4-7;2-1(3,4)8(5,6)7/h3-6H,1-2H3;(H,5,6,7)
InChIKeyRGGFMFZQWTZKDV-UHFFFAOYSA-N
MW272.25 g/mol
LogP0.62
Rot. Bonds1

About N,N-dimethylpyridin-1-ium-4-amine;trifluoromethanesulfonate

N,N-dimethylpyridin-1-ium-4-amine;trifluoromethanesulfonate (PubChem CID 18792629) has the molecular formula C8H11F3N2O3S and a molecular weight of 272.25 g/mol. Its IUPAC name is N,N-dimethylpyridin-1-ium-4-amine;trifluoromethanesulfonate.

Molecular Properties

Compound NameN,N-dimethylpyridin-1-ium-4-amine;trifluoromethanesulfonate
PubChem CID18792629
Molecular FormulaC8H11F3N2O3S
Molecular Weight272.25 g/mol
Exact Mass272.04
IUPAC NameN,N-dimethylpyridin-1-ium-4-amine;trifluoromethanesulfonate
SMILESCN(C)c1cc[nH+]cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C7H10N2.CHF3O3S/c1-9(2)7-3-5-8-6-4-7;2-1(3,4)8(5,6)7/h3-6H,1-2H3;(H,5,6,7)
InChIKeyRGGFMFZQWTZKDV-UHFFFAOYSA-N
XLogP0.62
TPSA74.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-Butylpyridinium triflate
CID 2734248
4-(Methylamino)pyridine
CID 123098
1-Ethylpyridinium trifluoromethanesulfonate
CID 13638937
1-Hexylpyridinium trifluoromethanesulfonate
CID 2734249
4-(Allylamino)-3-pyridinesulfonamide
CID 25044690
N-(3-phenylamino-4-pyridinyl)methanesulfonamide
CID 44475843
N-cyclohexyl-2-(trifluoromethyl)pyridin-4-amine
CID 3782047
N-(3-phenylamino-4-pyridinyl)trifluoromethanesulfonamide
CID 11472579
N-[3-(cyclohexylamino)pyridin-4-yl]-1,1,1-trifluoromethanesulfonamide;hydrochloride
CID 44475686
N-(3-cycloheptylamino-4-pyridinyl)trifluoromethanesulfonamide
CID 44475839
1,1,1-trifluoro-N-[3-(4-fluoroanilino)-4-pyridinyl]methanesulfonamide
CID 76328515
1,1,1-trifluoro-N-[3-(3-iodoanilino)-4-pyridinyl]methanesulfonamide
CID 76332195

Frequently Asked Questions

What is the IUPAC name of N,N-dimethylpyridin-1-ium-4-amine;trifluoromethanesulfonate?
The IUPAC name of N,N-dimethylpyridin-1-ium-4-amine;trifluoromethanesulfonate (CID 18792629) is N,N-dimethylpyridin-1-ium-4-amine;trifluoromethanesulfonate.
What is the SMILES notation for N,N-dimethylpyridin-1-ium-4-amine;trifluoromethanesulfonate?
The canonical SMILES for N,N-dimethylpyridin-1-ium-4-amine;trifluoromethanesulfonate is CN(C)c1cc[nH+]cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of N,N-dimethylpyridin-1-ium-4-amine;trifluoromethanesulfonate?
The InChIKey is RGGFMFZQWTZKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2.CHF3O3S/c1-9(2)7-3-5-8-6-4-7;2-1(3,4)8(5,6)7/h3-6H,1-2H3;(H,5,6,7).
What are the key properties of N,N-dimethylpyridin-1-ium-4-amine;trifluoromethanesulfonate?
N,N-dimethylpyridin-1-ium-4-amine;trifluoromethanesulfonate has a molecular weight of 272.25 g/mol, XLogP of 0.62, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethylpyridin-1-ium-4-amine;trifluoromethanesulfonate is sourced from PubChem (CID 18792629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).