3-methyl-2-(3-methylimidazol-3-ium-1-yl)pentan-1-olate;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

C12H19F6N3O5S2 — CID 11605063

IUPAC3-methyl-2-(3-methylimidazol-3-ium-1-yl)pentan-1-olate;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCCC(C)C(C[O-])n1cc[n+](C)c1.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H18N2O.C2HF6NO4S2/c1-4-9(2)10(7-13)12-6-5-11(3)8-12;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-6,8-10H,4,7H2,1-3H3;9H
InChIKeyHOQODHMBXSJCJD-UHFFFAOYSA-N
MW463.42 g/mol
LogP0.54
Rot. Bonds6

About 3-methyl-2-(3-methylimidazol-3-ium-1-yl)pentan-1-olate;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

3-methyl-2-(3-methylimidazol-3-ium-1-yl)pentan-1-olate;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (PubChem CID 11605063) has the molecular formula C12H19F6N3O5S2 and a molecular weight of 463.42 g/mol. Its IUPAC name is 3-methyl-2-(3-methylimidazol-3-ium-1-yl)pentan-1-olate;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.

Molecular Properties

Compound Name3-methyl-2-(3-methylimidazol-3-ium-1-yl)pentan-1-olate;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
PubChem CID11605063
Molecular FormulaC12H19F6N3O5S2
Molecular Weight463.42 g/mol
Exact Mass463.07
IUPAC Name3-methyl-2-(3-methylimidazol-3-ium-1-yl)pentan-1-olate;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCCC(C)C(C[O-])n1cc[n+](C)c1.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H18N2O.C2HF6NO4S2/c1-4-9(2)10(7-13)12-6-5-11(3)8-12;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-6,8-10H,4,7H2,1-3H3;9H
InChIKeyHOQODHMBXSJCJD-UHFFFAOYSA-N
XLogP0.54
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.42
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Nsc-747123
CID 12040511
1-Methyl-3-pentylimidazolium bis(trifluoromethylsulfonyl)imide
CID 12184313
1-Butyl-3-ethylimidazolium bis(trifluoromethylsulfonyl)imide
CID 121235110
1-Butyl-3-methylimidazolium 4,4,5,5,5-pentafluoropentyl sulfate
CID 87457551
1-Hexyloxymethyl-3-methylimidazolium bis((trifluoromethyl)sulfonyl)imide
CID 132277591
1-Butyl-3-methylimidazolium 2,2,3,3,4,4,5,5-octafluoropentyl sulfate
CID 11525233
1,3-Di(isobutyl)imidazolium bis(trifluoromethanesulfonyl)imide
CID 129837381
1,3-Dibutylimidazolium bis(trifluoromethanesulfonyl)imide
CID 129853697
1-Butyl-3-cyclopentylimidazolium bistriflimide
CID 132277261
1-Butyl-3-(3-pentyl)imidazolium bistriflimide
CID 132277676
1-Butyl-3-(2-methoxyethyl)imidazolium bistriflimide
CID 132279902
1-Butyl-3-pentylimidazolium bistriflimide
CID 132280233

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(3-methylimidazol-3-ium-1-yl)pentan-1-olate;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The IUPAC name of 3-methyl-2-(3-methylimidazol-3-ium-1-yl)pentan-1-olate;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (CID 11605063) is 3-methyl-2-(3-methylimidazol-3-ium-1-yl)pentan-1-olate;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.
What is the SMILES notation for 3-methyl-2-(3-methylimidazol-3-ium-1-yl)pentan-1-olate;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The canonical SMILES for 3-methyl-2-(3-methylimidazol-3-ium-1-yl)pentan-1-olate;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is CCC(C)C(C[O-])n1cc[n+](C)c1.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3-methyl-2-(3-methylimidazol-3-ium-1-yl)pentan-1-olate;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The InChIKey is HOQODHMBXSJCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O.C2HF6NO4S2/c1-4-9(2)10(7-13)12-6-5-11(3)8-12;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-6,8-10H,4,7H2,1-3H3;9H.
What are the key properties of 3-methyl-2-(3-methylimidazol-3-ium-1-yl)pentan-1-olate;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
3-methyl-2-(3-methylimidazol-3-ium-1-yl)pentan-1-olate;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide has a molecular weight of 463.42 g/mol, XLogP of 0.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(3-methylimidazol-3-ium-1-yl)pentan-1-olate;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is sourced from PubChem (CID 11605063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).