bis(trifluoromethylsulfonyl)azanide;1-hexyl-1-methylpyrrolidin-1-ium

C13H24F6N2O4S2 — CID 86681565

IUPACbis(trifluoromethylsulfonyl)azanide;1-hexyl-1-methylpyrrolidin-1-ium
SMILESCCCCCC[N+]1(C)CCCC1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H24N.C2F6NO4S2/c1-3-4-5-6-9-12(2)10-7-8-11-12;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-11H2,1-2H3;/q+1;-1
InChIKeyWHLFUNXODNBHOT-UHFFFAOYSA-N
MW450.47 g/mol
LogP3.87
Rot. Bonds7

About bis(trifluoromethylsulfonyl)azanide;1-hexyl-1-methylpyrrolidin-1-ium

bis(trifluoromethylsulfonyl)azanide;1-hexyl-1-methylpyrrolidin-1-ium (PubChem CID 86681565) has the molecular formula C13H24F6N2O4S2 and a molecular weight of 450.47 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;1-hexyl-1-methylpyrrolidin-1-ium.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;1-hexyl-1-methylpyrrolidin-1-ium
PubChem CID86681565
Molecular FormulaC13H24F6N2O4S2
Molecular Weight450.47 g/mol
Exact Mass450.11
IUPAC Namebis(trifluoromethylsulfonyl)azanide;1-hexyl-1-methylpyrrolidin-1-ium
SMILESCCCCCC[N+]1(C)CCCC1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H24N.C2F6NO4S2/c1-3-4-5-6-9-12(2)10-7-8-11-12;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-11H2,1-2H3;/q+1;-1
InChIKeyWHLFUNXODNBHOT-UHFFFAOYSA-N
XLogP3.87
TPSA82.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 53.87
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_2', 'substructure': 'N/A'}

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Related Compounds

Methyltricaprylylammonium bistriflamide
CID 16211009
1-Butyl-1-methylpyrrolidinium bis(trifluoromethylsulfonyl)imide
CID 11048104
Tributylmethylammonium bis(trifluoromethylsulfonyl)imide
CID 44630019
1-Butyl-1-methylpiperidinium bis(trifluoromethylsulfonyl)imide
CID 12184311
1-Methyl-1-propylpyrrolidinium Bis(trifluoromethanesulfonyl)imide
CID 25171607
1-Methyl-1-propylpiperidin-1-ium Bis((trifluoromethyl)sulfonyl)amide
CID 16726630
1-Ethyl-1-methylpyrrolidinium bis(trifluoromethylsulfonyl)imide
CID 53316417
1-Methyl-1-n-octylpyrrolidinium Bis(trifluoromethanesulfonyl)imide
CID 54613093
Hexyltrimethylammonium bis(trifluoromethylsulfonyl)imide
CID 12991990
Amyltriethylammonium Bis(trifluoromethanesulfonyl)imide
CID 53384372
1-Methyl-1-pentylpyrrolidinium Bis(trifluoromethanesulfonyl)imide
CID 121234256
Triethylbutylammonium bis(trifluoromethylsulfonyl)imide
CID 121235741

Frequently Asked Questions

What is the IUPAC name of bis(trifluoromethylsulfonyl)azanide;1-hexyl-1-methylpyrrolidin-1-ium?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;1-hexyl-1-methylpyrrolidin-1-ium (CID 86681565) is bis(trifluoromethylsulfonyl)azanide;1-hexyl-1-methylpyrrolidin-1-ium.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;1-hexyl-1-methylpyrrolidin-1-ium?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;1-hexyl-1-methylpyrrolidin-1-ium is CCCCCC[N+]1(C)CCCC1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis(trifluoromethylsulfonyl)azanide;1-hexyl-1-methylpyrrolidin-1-ium?
The InChIKey is WHLFUNXODNBHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N.C2F6NO4S2/c1-3-4-5-6-9-12(2)10-7-8-11-12;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-11H2,1-2H3;/q+1;-1.
What are the key properties of bis(trifluoromethylsulfonyl)azanide;1-hexyl-1-methylpyrrolidin-1-ium?
bis(trifluoromethylsulfonyl)azanide;1-hexyl-1-methylpyrrolidin-1-ium has a molecular weight of 450.47 g/mol, XLogP of 3.87, 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-hexyl-1-methylpyrrolidin-1-ium is sourced from PubChem (CID 86681565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).