bis(trifluoromethylsulfonyl)azanide;1-hexylpyridin-1-ium

C13H18F6N2O4S2 — CID 11212948

IUPACbis(trifluoromethylsulfonyl)azanide;1-hexylpyridin-1-ium
SMILESCCCCCC[n+]1ccccc1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H18N.C2F6NO4S2/c1-2-3-4-6-9-12-10-7-5-8-11-12;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5,7-8,10-11H,2-4,6,9H2,1H3;/q+1;-1
InChIKeyKRGMPUIAPYZEKL-UHFFFAOYSA-N
MW444.42 g/mol
LogP3.61
Rot. Bonds7

About bis(trifluoromethylsulfonyl)azanide;1-hexylpyridin-1-ium

bis(trifluoromethylsulfonyl)azanide;1-hexylpyridin-1-ium (PubChem CID 11212948) has the molecular formula C13H18F6N2O4S2 and a molecular weight of 444.42 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;1-hexylpyridin-1-ium.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;1-hexylpyridin-1-ium
PubChem CID11212948
Molecular FormulaC13H18F6N2O4S2
Molecular Weight444.42 g/mol
Exact Mass444.06
IUPAC Namebis(trifluoromethylsulfonyl)azanide;1-hexylpyridin-1-ium
SMILESCCCCCC[n+]1ccccc1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H18N.C2F6NO4S2/c1-2-3-4-6-9-12-10-7-5-8-11-12;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5,7-8,10-11H,2-4,6,9H2,1H3;/q+1;-1
InChIKeyKRGMPUIAPYZEKL-UHFFFAOYSA-N
XLogP3.61
TPSA86.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.42
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-(1-Pyridinio)-1-propanesulfonate
CID 84929
Pralidoxime Mesylate
CID 135476791
1-Butylpyridinium triflate
CID 2734248
1-Hexylpyridinium Hexafluorophosphate
CID 2734177
1-Butyl-3-methylpyridinium trifluoromethanesulfonate
CID 23079882
Pyridinium, 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)-, trifluoromethanesulfonate
CID 212833
1-Hexylpyridinium tetrafluoroborate
CID 2734181
1-Butylpyridinium Hexafluorophosphate
CID 2734176
1-Butylpyridinium Tetrafluoroborate
CID 2734180
1-Ethylpyridinium trifluoromethanesulfonate
CID 13638937
1-Ethyl-3-methylpyridinium perfluorobutanesulfonate
CID 87508944
1-Hexylpyridinium trifluoromethanesulfonate
CID 2734249

Frequently Asked Questions

What is the IUPAC name of bis(trifluoromethylsulfonyl)azanide;1-hexylpyridin-1-ium?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;1-hexylpyridin-1-ium (CID 11212948) is bis(trifluoromethylsulfonyl)azanide;1-hexylpyridin-1-ium.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;1-hexylpyridin-1-ium?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;1-hexylpyridin-1-ium is CCCCCC[n+]1ccccc1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis(trifluoromethylsulfonyl)azanide;1-hexylpyridin-1-ium?
The InChIKey is KRGMPUIAPYZEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N.C2F6NO4S2/c1-2-3-4-6-9-12-10-7-5-8-11-12;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5,7-8,10-11H,2-4,6,9H2,1H3;/q+1;-1.
What are the key properties of bis(trifluoromethylsulfonyl)azanide;1-hexylpyridin-1-ium?
bis(trifluoromethylsulfonyl)azanide;1-hexylpyridin-1-ium has a molecular weight of 444.42 g/mol, XLogP of 3.61, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyl)azanide;1-hexylpyridin-1-ium is sourced from PubChem (CID 11212948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).