1,1,1-trifluoro-N-(1-methyl-3-octylimidazol-1-ium-2-yl)-N-(trifluoromethylsulfonyl)methanesulfonamide

C14H22F6N3O4S2+ — CID 87204722

IUPAC1,1,1-trifluoro-N-(1-methyl-3-octylimidazol-1-ium-2-yl)-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCCCCCCCCn1cc[n+](C)c1N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H22F6N3O4S2/c1-3-4-5-6-7-8-9-22-11-10-21(2)12(22)23(28(24,25)13(15,16)17)29(26,27)14(18,19)20/h10-11H,3-9H2,1-2H3/q+1
InChIKeyOHQXBXWRFTUHEM-UHFFFAOYSA-N
MW474.47 g/mol
LogP3.18
Rot. Bonds10

About 1,1,1-trifluoro-N-(1-methyl-3-octylimidazol-1-ium-2-yl)-N-(trifluoromethylsulfonyl)methanesulfonamide

1,1,1-trifluoro-N-(1-methyl-3-octylimidazol-1-ium-2-yl)-N-(trifluoromethylsulfonyl)methanesulfonamide (PubChem CID 87204722) has the molecular formula C14H22F6N3O4S2+ and a molecular weight of 474.47 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-(1-methyl-3-octylimidazol-1-ium-2-yl)-N-(trifluoromethylsulfonyl)methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-(1-methyl-3-octylimidazol-1-ium-2-yl)-N-(trifluoromethylsulfonyl)methanesulfonamide
PubChem CID87204722
Molecular FormulaC14H22F6N3O4S2+
Molecular Weight474.47 g/mol
Exact Mass474.10
IUPAC Name1,1,1-trifluoro-N-(1-methyl-3-octylimidazol-1-ium-2-yl)-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCCCCCCCCn1cc[n+](C)c1N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H22F6N3O4S2/c1-3-4-5-6-7-8-9-22-11-10-21(2)12(22)23(28(24,25)13(15,16)17)29(26,27)14(18,19)20/h10-11H,3-9H2,1-2H3/q+1
InChIKeyOHQXBXWRFTUHEM-UHFFFAOYSA-N
XLogP3.18
TPSA80.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.47
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

N-(1-ethyl-3-methylimidazol-3-ium-2-yl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 87267095
1-butyl-2,3-dimethylimidazol-3-ium;trifluoromethanesulfonic acid
CID 159228243
bis(bis(trifluoromethylsulfonyl)azanide);1-butyl-2-(1-butyl-3-methylimidazol-3-ium-2-yl)-3-methylimidazol-3-ium
CID 11331894
(1-hexadecyl-3-methylimidazol-3-ium-2-yl) 1,1,2,2-tetrafluoroethanesulfonate
CID 90966357
1-methyl-3-octadecylimidazol-1-ium-2-carboxylate
CID 152705349
1-butyl-2,3-dimethylimidazol-3-ium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 123134715
1-dodecyl-2,3-dimethylimidazol-3-ium bromide
CID 87228975
1-hexyl-2,3-dimethylimidazol-3-ium tritetrafluoroborate
CID 173080776
1-methyl-3-nonyl-2-undecylimidazol-1-ium
CID 87809117
2-hexyl-1-methyl-3-undecylimidazol-1-ium
CID 87807929
2-decyl-1-methyl-3-undecylimidazol-1-ium
CID 87809509
1-heptyl-3-methyl-2-octylimidazol-3-ium
CID 87810602

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-(1-methyl-3-octylimidazol-1-ium-2-yl)-N-(trifluoromethylsulfonyl)methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-(1-methyl-3-octylimidazol-1-ium-2-yl)-N-(trifluoromethylsulfonyl)methanesulfonamide (CID 87204722) is 1,1,1-trifluoro-N-(1-methyl-3-octylimidazol-1-ium-2-yl)-N-(trifluoromethylsulfonyl)methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-(1-methyl-3-octylimidazol-1-ium-2-yl)-N-(trifluoromethylsulfonyl)methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-(1-methyl-3-octylimidazol-1-ium-2-yl)-N-(trifluoromethylsulfonyl)methanesulfonamide is CCCCCCCCn1cc[n+](C)c1N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-(1-methyl-3-octylimidazol-1-ium-2-yl)-N-(trifluoromethylsulfonyl)methanesulfonamide?
The InChIKey is OHQXBXWRFTUHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F6N3O4S2/c1-3-4-5-6-7-8-9-22-11-10-21(2)12(22)23(28(24,25)13(15,16)17)29(26,27)14(18,19)20/h10-11H,3-9H2,1-2H3/q+1.
What are the key properties of 1,1,1-trifluoro-N-(1-methyl-3-octylimidazol-1-ium-2-yl)-N-(trifluoromethylsulfonyl)methanesulfonamide?
1,1,1-trifluoro-N-(1-methyl-3-octylimidazol-1-ium-2-yl)-N-(trifluoromethylsulfonyl)methanesulfonamide has a molecular weight of 474.47 g/mol, XLogP of 3.18, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-(1-methyl-3-octylimidazol-1-ium-2-yl)-N-(trifluoromethylsulfonyl)methanesulfonamide is sourced from PubChem (CID 87204722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).