N,N-dimethyl-1-(trifluoromethylsulfonyl)pyridin-1-ium-4-amine;trifluoromethanesulfonate

C9H10F6N2O5S2 — CID 118877769

IUPACN,N-dimethyl-1-(trifluoromethylsulfonyl)pyridin-1-ium-4-amine;trifluoromethanesulfonate
SMILESCN(C)c1cc[n+](S(=O)(=O)C(F)(F)F)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C8H10F3N2O2S.CHF3O3S/c1-12(2)7-3-5-13(6-4-7)16(14,15)8(9,10)11;2-1(3,4)8(5,6)7/h3-6H,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyBZKYLFPVPWGLTP-UHFFFAOYSA-M
MW404.31 g/mol
LogP0.79
Rot. Bonds2

About N,N-dimethyl-1-(trifluoromethylsulfonyl)pyridin-1-ium-4-amine;trifluoromethanesulfonate

N,N-dimethyl-1-(trifluoromethylsulfonyl)pyridin-1-ium-4-amine;trifluoromethanesulfonate (PubChem CID 118877769) has the molecular formula C9H10F6N2O5S2 and a molecular weight of 404.31 g/mol. Its IUPAC name is N,N-dimethyl-1-(trifluoromethylsulfonyl)pyridin-1-ium-4-amine;trifluoromethanesulfonate.

Molecular Properties

Compound NameN,N-dimethyl-1-(trifluoromethylsulfonyl)pyridin-1-ium-4-amine;trifluoromethanesulfonate
PubChem CID118877769
Molecular FormulaC9H10F6N2O5S2
Molecular Weight404.31 g/mol
Exact Mass403.99
IUPAC NameN,N-dimethyl-1-(trifluoromethylsulfonyl)pyridin-1-ium-4-amine;trifluoromethanesulfonate
SMILESCN(C)c1cc[n+](S(=O)(=O)C(F)(F)F)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C8H10F3N2O2S.CHF3O3S/c1-12(2)7-3-5-13(6-4-7)16(14,15)8(9,10)11;2-1(3,4)8(5,6)7/h3-6H,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyBZKYLFPVPWGLTP-UHFFFAOYSA-M
XLogP0.79
TPSA98.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.31
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-(trifluoromethylsulfonyl)pyridin-1-ium-4-amine;trifluoromethanesulfonate?
The IUPAC name of N,N-dimethyl-1-(trifluoromethylsulfonyl)pyridin-1-ium-4-amine;trifluoromethanesulfonate (CID 118877769) is N,N-dimethyl-1-(trifluoromethylsulfonyl)pyridin-1-ium-4-amine;trifluoromethanesulfonate.
What is the SMILES notation for N,N-dimethyl-1-(trifluoromethylsulfonyl)pyridin-1-ium-4-amine;trifluoromethanesulfonate?
The canonical SMILES for N,N-dimethyl-1-(trifluoromethylsulfonyl)pyridin-1-ium-4-amine;trifluoromethanesulfonate is CN(C)c1cc[n+](S(=O)(=O)C(F)(F)F)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of N,N-dimethyl-1-(trifluoromethylsulfonyl)pyridin-1-ium-4-amine;trifluoromethanesulfonate?
The InChIKey is BZKYLFPVPWGLTP-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H10F3N2O2S.CHF3O3S/c1-12(2)7-3-5-13(6-4-7)16(14,15)8(9,10)11;2-1(3,4)8(5,6)7/h3-6H,1-2H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of N,N-dimethyl-1-(trifluoromethylsulfonyl)pyridin-1-ium-4-amine;trifluoromethanesulfonate?
N,N-dimethyl-1-(trifluoromethylsulfonyl)pyridin-1-ium-4-amine;trifluoromethanesulfonate has a molecular weight of 404.31 g/mol, XLogP of 0.79, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-(trifluoromethylsulfonyl)pyridin-1-ium-4-amine;trifluoromethanesulfonate is sourced from PubChem (CID 118877769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).