bis(trifluoromethylsulfonyl)azanide;2-methyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-(pyrazol-1-ylmethyl)imidazol-3-ium

C16H14F15N5O4S2 — CID 11520408

IUPACbis(trifluoromethylsulfonyl)azanide;2-methyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-(pyrazol-1-ylmethyl)imidazol-3-ium
SMILESCc1n(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc[n+]1Cn1cccn1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H14F9N4.C2F6NO4S2/c1-10-25(7-8-26(10)9-27-5-2-4-24-27)6-3-11(15,16)12(17,18)13(19,20)14(21,22)23;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h2,4-5,7-8H,3,6,9H2,1H3;/q+1;-1
InChIKeyYFCJRTNZETYAFX-UHFFFAOYSA-N
MW689.42 g/mol
LogP4.70
Rot. Bonds9

About bis(trifluoromethylsulfonyl)azanide;2-methyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-(pyrazol-1-ylmethyl)imidazol-3-ium

bis(trifluoromethylsulfonyl)azanide;2-methyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-(pyrazol-1-ylmethyl)imidazol-3-ium (PubChem CID 11520408) has the molecular formula C16H14F15N5O4S2 and a molecular weight of 689.42 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;2-methyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-(pyrazol-1-ylmethyl)imidazol-3-ium.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;2-methyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-(pyrazol-1-ylmethyl)imidazol-3-ium
PubChem CID11520408
Molecular FormulaC16H14F15N5O4S2
Molecular Weight689.42 g/mol
Exact Mass689.02
IUPAC Namebis(trifluoromethylsulfonyl)azanide;2-methyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-(pyrazol-1-ylmethyl)imidazol-3-ium
SMILESCc1n(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc[n+]1Cn1cccn1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H14F9N4.C2F6NO4S2/c1-10-25(7-8-26(10)9-27-5-2-4-24-27)6-3-11(15,16)12(17,18)13(19,20)14(21,22)23;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h2,4-5,7-8H,3,6,9H2,1H3;/q+1;-1
InChIKeyYFCJRTNZETYAFX-UHFFFAOYSA-N
XLogP4.70
TPSA109.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500689.42
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'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-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-(pyrazol-1-ylmethyl)imidazol-3-ium?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;2-methyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-(pyrazol-1-ylmethyl)imidazol-3-ium (CID 11520408) is bis(trifluoromethylsulfonyl)azanide;2-methyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-(pyrazol-1-ylmethyl)imidazol-3-ium.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;2-methyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-(pyrazol-1-ylmethyl)imidazol-3-ium?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;2-methyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-(pyrazol-1-ylmethyl)imidazol-3-ium is Cc1n(CCC(F)(F)C(F)(F)C(F)(F)C(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-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-(pyrazol-1-ylmethyl)imidazol-3-ium?
The InChIKey is YFCJRTNZETYAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F9N4.C2F6NO4S2/c1-10-25(7-8-26(10)9-27-5-2-4-24-27)6-3-11(15,16)12(17,18)13(19,20)14(21,22)23;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h2,4-5,7-8H,3,6,9H2,1H3;/q+1;-1.
What are the key properties of bis(trifluoromethylsulfonyl)azanide;2-methyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-(pyrazol-1-ylmethyl)imidazol-3-ium?
bis(trifluoromethylsulfonyl)azanide;2-methyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-(pyrazol-1-ylmethyl)imidazol-3-ium has a molecular weight of 689.42 g/mol, XLogP of 4.70, 9 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-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-(pyrazol-1-ylmethyl)imidazol-3-ium is sourced from PubChem (CID 11520408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).