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

C11H13F6N5O4S2 — CID 11547048

IUPACbis(trifluoromethylsulfonyl)azanide;1,2-dimethyl-3-(pyrazol-1-ylmethyl)imidazol-1-ium
SMILESCc1n(Cn2cccn2)cc[n+]1C.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H13N4.C2F6NO4S2/c1-9-11(2)6-7-12(9)8-13-5-3-4-10-13;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-7H,8H2,1-2H3;/q+1;-1
InChIKeyAEPUDSBZWIAFOZ-UHFFFAOYSA-N
MW457.38 g/mol
LogP1.38
Rot. Bonds4

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

bis(trifluoromethylsulfonyl)azanide;1,2-dimethyl-3-(pyrazol-1-ylmethyl)imidazol-1-ium (PubChem CID 11547048) has the molecular formula C11H13F6N5O4S2 and a molecular weight of 457.38 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;1,2-dimethyl-3-(pyrazol-1-ylmethyl)imidazol-1-ium.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;1,2-dimethyl-3-(pyrazol-1-ylmethyl)imidazol-1-ium
PubChem CID11547048
Molecular FormulaC11H13F6N5O4S2
Molecular Weight457.38 g/mol
Exact Mass457.03
IUPAC Namebis(trifluoromethylsulfonyl)azanide;1,2-dimethyl-3-(pyrazol-1-ylmethyl)imidazol-1-ium
SMILESCc1n(Cn2cccn2)cc[n+]1C.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H13N4.C2F6NO4S2/c1-9-11(2)6-7-12(9)8-13-5-3-4-10-13;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-7H,8H2,1-2H3;/q+1;-1
InChIKeyAEPUDSBZWIAFOZ-UHFFFAOYSA-N
XLogP1.38
TPSA109.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.38
LogP ≤ 51.38
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;1,2-dimethyl-3-(pyrazol-1-ylmethyl)imidazol-1-ium?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;1,2-dimethyl-3-(pyrazol-1-ylmethyl)imidazol-1-ium (CID 11547048) is bis(trifluoromethylsulfonyl)azanide;1,2-dimethyl-3-(pyrazol-1-ylmethyl)imidazol-1-ium.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;1,2-dimethyl-3-(pyrazol-1-ylmethyl)imidazol-1-ium?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;1,2-dimethyl-3-(pyrazol-1-ylmethyl)imidazol-1-ium is Cc1n(Cn2cccn2)cc[n+]1C.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis(trifluoromethylsulfonyl)azanide;1,2-dimethyl-3-(pyrazol-1-ylmethyl)imidazol-1-ium?
The InChIKey is AEPUDSBZWIAFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N4.C2F6NO4S2/c1-9-11(2)6-7-12(9)8-13-5-3-4-10-13;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-7H,8H2,1-2H3;/q+1;-1.
What are the key properties of bis(trifluoromethylsulfonyl)azanide;1,2-dimethyl-3-(pyrazol-1-ylmethyl)imidazol-1-ium?
bis(trifluoromethylsulfonyl)azanide;1,2-dimethyl-3-(pyrazol-1-ylmethyl)imidazol-1-ium has a molecular weight of 457.38 g/mol, XLogP of 1.38, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyl)azanide;1,2-dimethyl-3-(pyrazol-1-ylmethyl)imidazol-1-ium is sourced from PubChem (CID 11547048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).