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

C13H14F9N5O4S2 — CID 11591945

IUPACbis(trifluoromethylsulfonyl)azanide;2-methyl-1-(pyrazol-1-ylmethyl)-3-(3,3,3-trifluoropropyl)imidazol-1-ium
SMILESCc1n(CCC(F)(F)F)cc[n+]1Cn1cccn1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H14F3N4.C2F6NO4S2/c1-10-16(6-3-11(12,13)14)7-8-17(10)9-18-5-2-4-15-18;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
InChIKeyPIKZTHXNIMNXCL-UHFFFAOYSA-N
MW539.40 g/mol
LogP2.80
Rot. Bonds6

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

bis(trifluoromethylsulfonyl)azanide;2-methyl-1-(pyrazol-1-ylmethyl)-3-(3,3,3-trifluoropropyl)imidazol-1-ium (PubChem CID 11591945) has the molecular formula C13H14F9N5O4S2 and a molecular weight of 539.40 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;2-methyl-1-(pyrazol-1-ylmethyl)-3-(3,3,3-trifluoropropyl)imidazol-1-ium.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;2-methyl-1-(pyrazol-1-ylmethyl)-3-(3,3,3-trifluoropropyl)imidazol-1-ium
PubChem CID11591945
Molecular FormulaC13H14F9N5O4S2
Molecular Weight539.40 g/mol
Exact Mass539.03
IUPAC Namebis(trifluoromethylsulfonyl)azanide;2-methyl-1-(pyrazol-1-ylmethyl)-3-(3,3,3-trifluoropropyl)imidazol-1-ium
SMILESCc1n(CCC(F)(F)F)cc[n+]1Cn1cccn1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H14F3N4.C2F6NO4S2/c1-10-16(6-3-11(12,13)14)7-8-17(10)9-18-5-2-4-15-18;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
InChIKeyPIKZTHXNIMNXCL-UHFFFAOYSA-N
XLogP2.80
TPSA109.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.40
LogP ≤ 52.80
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-(3,3,3-trifluoropropyl)imidazol-1-ium?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;2-methyl-1-(pyrazol-1-ylmethyl)-3-(3,3,3-trifluoropropyl)imidazol-1-ium (CID 11591945) is bis(trifluoromethylsulfonyl)azanide;2-methyl-1-(pyrazol-1-ylmethyl)-3-(3,3,3-trifluoropropyl)imidazol-1-ium.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;2-methyl-1-(pyrazol-1-ylmethyl)-3-(3,3,3-trifluoropropyl)imidazol-1-ium?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;2-methyl-1-(pyrazol-1-ylmethyl)-3-(3,3,3-trifluoropropyl)imidazol-1-ium is Cc1n(CCC(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-(3,3,3-trifluoropropyl)imidazol-1-ium?
The InChIKey is PIKZTHXNIMNXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N4.C2F6NO4S2/c1-10-16(6-3-11(12,13)14)7-8-17(10)9-18-5-2-4-15-18;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-(pyrazol-1-ylmethyl)-3-(3,3,3-trifluoropropyl)imidazol-1-ium?
bis(trifluoromethylsulfonyl)azanide;2-methyl-1-(pyrazol-1-ylmethyl)-3-(3,3,3-trifluoropropyl)imidazol-1-ium has a molecular weight of 539.40 g/mol, XLogP of 2.80, 6 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-(3,3,3-trifluoropropyl)imidazol-1-ium is sourced from PubChem (CID 11591945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).