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

C13H19F12N4O8S4+ — CID 166681147

IUPAC1-methyl-3-pentylimidazol-1-ium;bis(1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide)
SMILESCCCCCn1cc[n+](C)c1.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H17N2.2C2HF6NO4S2/c1-3-4-5-6-11-8-7-10(2)9-11;2*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h7-9H,3-6H2,1-2H3;2*9H/q+1;;
InChIKeyMJZZNBCEPPQYKV-UHFFFAOYSA-N
MW715.56 g/mol
LogP2.05
Rot. Bonds8

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

1-methyl-3-pentylimidazol-1-ium;bis(1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide) (PubChem CID 166681147) has the molecular formula C13H19F12N4O8S4+ and a molecular weight of 715.56 g/mol. Its IUPAC name is 1-methyl-3-pentylimidazol-1-ium;bis(1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide).

Molecular Properties

Compound Name1-methyl-3-pentylimidazol-1-ium;bis(1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide)
PubChem CID166681147
Molecular FormulaC13H19F12N4O8S4+
Molecular Weight715.56 g/mol
Exact Mass714.99
IUPAC Name1-methyl-3-pentylimidazol-1-ium;bis(1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide)
SMILESCCCCCn1cc[n+](C)c1.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H17N2.2C2HF6NO4S2/c1-3-4-5-6-11-8-7-10(2)9-11;2*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h7-9H,3-6H2,1-2H3;2*9H/q+1;;
InChIKeyMJZZNBCEPPQYKV-UHFFFAOYSA-N
XLogP2.05
TPSA169.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500715.56
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

1-methyl-3-propylimidazol-1-ium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 131676248
2-(3-methylimidazol-3-ium-1-yl)ethanol;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 87942546
bis(trifluoromethylsulfonyl)azanide;1-hexyl-3-methylimidazol-3-ium
CID 10411334
magnesium;1-butyl-3-methylimidazol-3-ium;hydride;trifluoromethanesulfonic acid
CID 175115848
1-methyl-3-pentylimidazol-1-ium iodide
CID 11403236
1-methyl-3-nonadecylimidazol-1-ium chloride
CID 10452646
1-heptyl-3-methylimidazol-3-ium chloride
CID 87431779
1-decyl-3-methylimidazol-3-ium hydroxide
CID 162364634
1-icosyl-3-methylimidazol-3-ium bromide
CID 141143655
1-dotetracontyl-3-methylimidazol-3-ium chloride
CID 141281431
1-hexyl-3-methylimidazol-3-ium;hydrogen carbonate
CID 71551842
1-dodecyl-3-methylimidazol-3-ium tetrafluoroborate
CID 46226173

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-pentylimidazol-1-ium;bis(1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide)?
The IUPAC name of 1-methyl-3-pentylimidazol-1-ium;bis(1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide) (CID 166681147) is 1-methyl-3-pentylimidazol-1-ium;bis(1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide).
What is the SMILES notation for 1-methyl-3-pentylimidazol-1-ium;bis(1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide)?
The canonical SMILES for 1-methyl-3-pentylimidazol-1-ium;bis(1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide) is CCCCCn1cc[n+](C)c1.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-methyl-3-pentylimidazol-1-ium;bis(1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide)?
The InChIKey is MJZZNBCEPPQYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N2.2C2HF6NO4S2/c1-3-4-5-6-11-8-7-10(2)9-11;2*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h7-9H,3-6H2,1-2H3;2*9H/q+1;;.
What are the key properties of 1-methyl-3-pentylimidazol-1-ium;bis(1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide)?
1-methyl-3-pentylimidazol-1-ium;bis(1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide) has a molecular weight of 715.56 g/mol, XLogP of 2.05, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-pentylimidazol-1-ium;bis(1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide) is sourced from PubChem (CID 166681147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).