1-methyl-3-propylimidazol-1-ium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

C9H14F6N3O4S2+ — CID 131676248

IUPAC1-methyl-3-propylimidazol-1-ium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCCCn1cc[n+](C)c1.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H13N2.C2HF6NO4S2/c1-3-4-9-6-5-8(2)7-9;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-7H,3-4H2,1-2H3;9H/q+1;
InChIKeyCNYHCXOABHGLCF-UHFFFAOYSA-N
MW406.35 g/mol
LogP1.00
Rot. Bonds4

About 1-methyl-3-propylimidazol-1-ium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

1-methyl-3-propylimidazol-1-ium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (PubChem CID 131676248) has the molecular formula C9H14F6N3O4S2+ and a molecular weight of 406.35 g/mol. Its IUPAC name is 1-methyl-3-propylimidazol-1-ium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.

Molecular Properties

Compound Name1-methyl-3-propylimidazol-1-ium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
PubChem CID131676248
Molecular FormulaC9H14F6N3O4S2+
Molecular Weight406.35 g/mol
Exact Mass406.03
IUPAC Name1-methyl-3-propylimidazol-1-ium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCCCn1cc[n+](C)c1.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H13N2.C2HF6NO4S2/c1-3-4-9-6-5-8(2)7-9;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-7H,3-4H2,1-2H3;9H/q+1;
InChIKeyCNYHCXOABHGLCF-UHFFFAOYSA-N
XLogP1.00
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.35
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-pentylimidazol-1-ium;bis(1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide)
CID 166681147
2-(3-methylimidazol-3-ium-1-yl)ethanol;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 87942546
bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-methyl-3-propylimidazol-1-ium
CID 140963555
1-methyl-3-propylimidazol-1-ium iodide
CID 12971008
1-methyl-3-propylimidazol-1-ium;hydrofluoride
CID 175047022
magnesium;1-butyl-3-methylimidazol-3-ium;hydride;trifluoromethanesulfonic acid
CID 175115848
bis(trifluoromethylsulfonyl)azanide;1-hexyl-3-methylimidazol-3-ium
CID 10411334
1-ethyl-3-methylimidazol-3-ium;bis(trifluoromethanesulfonamide)
CID 87337810
1-methyl-3-propylimidazol-1-ium;oxalic acid;acetate
CID 175511800
1-butyl-3-methylimidazol-3-ium;2,2,2-trifluoroethanesulfonate
CID 140652261
bis(bis(trifluoromethylsulfonyl)azanide);bis(1-ethyl-3-methylimidazol-3-ium)
CID 139195180
bis(2,2,2-trifluoroethylsulfonyl)azanide;1-butyl-3-methylimidazol-3-ium
CID 22061689

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-propylimidazol-1-ium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The IUPAC name of 1-methyl-3-propylimidazol-1-ium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (CID 131676248) is 1-methyl-3-propylimidazol-1-ium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.
What is the SMILES notation for 1-methyl-3-propylimidazol-1-ium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The canonical SMILES for 1-methyl-3-propylimidazol-1-ium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is CCCn1cc[n+](C)c1.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-methyl-3-propylimidazol-1-ium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The InChIKey is CNYHCXOABHGLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N2.C2HF6NO4S2/c1-3-4-9-6-5-8(2)7-9;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-7H,3-4H2,1-2H3;9H/q+1;.
What are the key properties of 1-methyl-3-propylimidazol-1-ium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
1-methyl-3-propylimidazol-1-ium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide has a molecular weight of 406.35 g/mol, XLogP of 1.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-propylimidazol-1-ium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is sourced from PubChem (CID 131676248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).