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

C27H30F18N6O15S6 — CID 139187537

IUPACtris(N,N-dimethyl-1-(trifluoromethylsulfonyl)pyridin-1-ium-4-amine);tris(trifluoromethanesulfonate)
SMILESCN(C)c1cc[n+](S(=O)(=O)C(F)(F)F)cc1.CN(C)c1cc[n+](S(=O)(=O)C(F)(F)F)cc1.CN(C)c1cc[n+](S(=O)(=O)C(F)(F)F)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/3C8H10F3N2O2S.3CHF3O3S/c3*1-12(2)7-3-5-13(6-4-7)16(14,15)8(9,10)11;3*2-1(3,4)8(5,6)7/h3*3-6H,1-2H3;3*(H,5,6,7)/q3*+1;;;/p-3
InChIKeyGMXDCHJIQNGKAK-UHFFFAOYSA-K
MW1212.93 g/mol
LogP2.37
Rot. Bonds6

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

tris(N,N-dimethyl-1-(trifluoromethylsulfonyl)pyridin-1-ium-4-amine);tris(trifluoromethanesulfonate) (PubChem CID 139187537) has the molecular formula C27H30F18N6O15S6 and a molecular weight of 1212.93 g/mol. Its IUPAC name is tris(N,N-dimethyl-1-(trifluoromethylsulfonyl)pyridin-1-ium-4-amine);tris(trifluoromethanesulfonate).

Molecular Properties

Compound Nametris(N,N-dimethyl-1-(trifluoromethylsulfonyl)pyridin-1-ium-4-amine);tris(trifluoromethanesulfonate)
PubChem CID139187537
Molecular FormulaC27H30F18N6O15S6
Molecular Weight1212.93 g/mol
Exact Mass1211.98
IUPAC Nametris(N,N-dimethyl-1-(trifluoromethylsulfonyl)pyridin-1-ium-4-amine);tris(trifluoromethanesulfonate)
SMILESCN(C)c1cc[n+](S(=O)(=O)C(F)(F)F)cc1.CN(C)c1cc[n+](S(=O)(=O)C(F)(F)F)cc1.CN(C)c1cc[n+](S(=O)(=O)C(F)(F)F)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/3C8H10F3N2O2S.3CHF3O3S/c3*1-12(2)7-3-5-13(6-4-7)16(14,15)8(9,10)11;3*2-1(3,4)8(5,6)7/h3*3-6H,1-2H3;3*(H,5,6,7)/q3*+1;;;/p-3
InChIKeyGMXDCHJIQNGKAK-UHFFFAOYSA-K
XLogP2.37
TPSA295.38 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds6
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001212.93
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

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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Related Compounds

3-Methylsulfonyl-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane
CID 3235417
Bis(4-dimethylaminopyridin-1-ium-1-yl)phenyliodane bis(trifluoromethanesulfonate)
CID 15783561
4-(Dimethylamino)-1-((trifluoromethyl)sulfonyl)pyridin-1-ium trifluoromethanesulfonate
CID 118877769
Bis(bis(trifluoromethylsulfonyl)azanide);1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium
CID 139148181
Copper;tetrakis(pyridine);bis(trifluoromethanesulfonate)
CID 139159651
[Fe(OTf)2(mcp)]
CID 53314867
[Fe(OTf)2(tpa)]
CID 53314868
N,N'-dimethyl-N,N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine;iron(2+);bis(trifluoromethanesulfonate)
CID 53314874
Tris-[4-(dimethylamino)pyridinium]-phosphine tris(trifluoromethanesulfonate)
CID 86583131
4,4'-[(2-Aminophenyl)azanediyl]bis(1-methylpyridin-1-ium)-triflate
CID 129770482
1-Butyl-4-(dimethylamino)pyridinium bis(trifluoromethane)sulfonimide
CID 129842409
bis(N,N-dimethylpyridin-4-amine);triphenyl-bis(trifluoromethylsulfonyloxy)bismuth
CID 138974231

Frequently Asked Questions

What is the IUPAC name of tris(N,N-dimethyl-1-(trifluoromethylsulfonyl)pyridin-1-ium-4-amine);tris(trifluoromethanesulfonate)?
The IUPAC name of tris(N,N-dimethyl-1-(trifluoromethylsulfonyl)pyridin-1-ium-4-amine);tris(trifluoromethanesulfonate) (CID 139187537) is tris(N,N-dimethyl-1-(trifluoromethylsulfonyl)pyridin-1-ium-4-amine);tris(trifluoromethanesulfonate).
What is the SMILES notation for tris(N,N-dimethyl-1-(trifluoromethylsulfonyl)pyridin-1-ium-4-amine);tris(trifluoromethanesulfonate)?
The canonical SMILES for tris(N,N-dimethyl-1-(trifluoromethylsulfonyl)pyridin-1-ium-4-amine);tris(trifluoromethanesulfonate) is CN(C)c1cc[n+](S(=O)(=O)C(F)(F)F)cc1.CN(C)c1cc[n+](S(=O)(=O)C(F)(F)F)cc1.CN(C)c1cc[n+](S(=O)(=O)C(F)(F)F)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of tris(N,N-dimethyl-1-(trifluoromethylsulfonyl)pyridin-1-ium-4-amine);tris(trifluoromethanesulfonate)?
The InChIKey is GMXDCHJIQNGKAK-UHFFFAOYSA-K. The full InChI is InChI=1S/3C8H10F3N2O2S.3CHF3O3S/c3*1-12(2)7-3-5-13(6-4-7)16(14,15)8(9,10)11;3*2-1(3,4)8(5,6)7/h3*3-6H,1-2H3;3*(H,5,6,7)/q3*+1;;;/p-3.
What are the key properties of tris(N,N-dimethyl-1-(trifluoromethylsulfonyl)pyridin-1-ium-4-amine);tris(trifluoromethanesulfonate)?
tris(N,N-dimethyl-1-(trifluoromethylsulfonyl)pyridin-1-ium-4-amine);tris(trifluoromethanesulfonate) has a molecular weight of 1212.93 g/mol, XLogP of 2.37, 6 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tris(N,N-dimethyl-1-(trifluoromethylsulfonyl)pyridin-1-ium-4-amine);tris(trifluoromethanesulfonate) is sourced from PubChem (CID 139187537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).