bis(trifluoromethylsulfonyl)azanide;2-methyl-1-(pyrazol-1-ylmethyl)-3-(4,4,4-trifluorobutyl)imidazol-1-ium

C14H16F9N5O4S2 — CID 11678421

IUPACbis(trifluoromethylsulfonyl)azanide;2-methyl-1-(pyrazol-1-ylmethyl)-3-(4,4,4-trifluorobutyl)imidazol-1-ium
SMILESCc1n(CCCC(F)(F)F)cc[n+]1Cn1cccn1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H16F3N4.C2F6NO4S2/c1-11-17(6-2-4-12(13,14)15)8-9-18(11)10-19-7-3-5-16-19;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3,5,7-9H,2,4,6,10H2,1H3;/q+1;-1
InChIKeyIEDUFJIIQNIXPU-UHFFFAOYSA-N
MW553.43 g/mol
LogP3.19
Rot. Bonds7

About bis(trifluoromethylsulfonyl)azanide;2-methyl-1-(pyrazol-1-ylmethyl)-3-(4,4,4-trifluorobutyl)imidazol-1-ium

bis(trifluoromethylsulfonyl)azanide;2-methyl-1-(pyrazol-1-ylmethyl)-3-(4,4,4-trifluorobutyl)imidazol-1-ium (PubChem CID 11678421) has the molecular formula C14H16F9N5O4S2 and a molecular weight of 553.43 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;2-methyl-1-(pyrazol-1-ylmethyl)-3-(4,4,4-trifluorobutyl)imidazol-1-ium.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;2-methyl-1-(pyrazol-1-ylmethyl)-3-(4,4,4-trifluorobutyl)imidazol-1-ium
PubChem CID11678421
Molecular FormulaC14H16F9N5O4S2
Molecular Weight553.43 g/mol
Exact Mass553.05
IUPAC Namebis(trifluoromethylsulfonyl)azanide;2-methyl-1-(pyrazol-1-ylmethyl)-3-(4,4,4-trifluorobutyl)imidazol-1-ium
SMILESCc1n(CCCC(F)(F)F)cc[n+]1Cn1cccn1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H16F3N4.C2F6NO4S2/c1-11-17(6-2-4-12(13,14)15)8-9-18(11)10-19-7-3-5-16-19;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3,5,7-9H,2,4,6,10H2,1H3;/q+1;-1
InChIKeyIEDUFJIIQNIXPU-UHFFFAOYSA-N
XLogP3.19
TPSA109.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.43
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(trifluoromethylsulfonyl)azanide;2-methyl-1-(pyrazol-1-ylmethyl)-3-(4,4,4-trifluorobutyl)imidazol-1-ium?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;2-methyl-1-(pyrazol-1-ylmethyl)-3-(4,4,4-trifluorobutyl)imidazol-1-ium (CID 11678421) is bis(trifluoromethylsulfonyl)azanide;2-methyl-1-(pyrazol-1-ylmethyl)-3-(4,4,4-trifluorobutyl)imidazol-1-ium.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;2-methyl-1-(pyrazol-1-ylmethyl)-3-(4,4,4-trifluorobutyl)imidazol-1-ium?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;2-methyl-1-(pyrazol-1-ylmethyl)-3-(4,4,4-trifluorobutyl)imidazol-1-ium is Cc1n(CCCC(F)(F)F)cc[n+]1Cn1cccn1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis(trifluoromethylsulfonyl)azanide;2-methyl-1-(pyrazol-1-ylmethyl)-3-(4,4,4-trifluorobutyl)imidazol-1-ium?
The InChIKey is IEDUFJIIQNIXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N4.C2F6NO4S2/c1-11-17(6-2-4-12(13,14)15)8-9-18(11)10-19-7-3-5-16-19;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3,5,7-9H,2,4,6,10H2,1H3;/q+1;-1.
What are the key properties of bis(trifluoromethylsulfonyl)azanide;2-methyl-1-(pyrazol-1-ylmethyl)-3-(4,4,4-trifluorobutyl)imidazol-1-ium?
bis(trifluoromethylsulfonyl)azanide;2-methyl-1-(pyrazol-1-ylmethyl)-3-(4,4,4-trifluorobutyl)imidazol-1-ium has a molecular weight of 553.43 g/mol, XLogP of 3.19, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyl)azanide;2-methyl-1-(pyrazol-1-ylmethyl)-3-(4,4,4-trifluorobutyl)imidazol-1-ium is sourced from PubChem (CID 11678421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).