bis(trifluoromethylsulfonyl)azanide;1-(1,1,2,2,2-pentadeuterioethyl)-3-(trideuteriomethyl)imidazol-3-ium

C8H11F6N3O4S2 — CID 24899624

IUPACbis(trifluoromethylsulfonyl)azanide;1-(1,1,2,2,2-pentadeuterioethyl)-3-(trideuteriomethyl)imidazol-3-ium
SMILESO=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.[2H]C([2H])([2H])[n+]1ccn(C([2H])([2H])C([2H])([2H])[2H])c1
InChIInChI=1S/C6H11N2.C2F6NO4S2/c1-3-8-5-4-7(2)6-8;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h4-6H,3H2,1-2H3;/q+1;-1/i1D3,2D3,3D2;
InChIKeyLRESCJAINPKJTO-FIRJCWQZSA-N
MW399.36 g/mol
LogP1.39
Rot. Bonds5

About bis(trifluoromethylsulfonyl)azanide;1-(1,1,2,2,2-pentadeuterioethyl)-3-(trideuteriomethyl)imidazol-3-ium

bis(trifluoromethylsulfonyl)azanide;1-(1,1,2,2,2-pentadeuterioethyl)-3-(trideuteriomethyl)imidazol-3-ium (PubChem CID 24899624) has the molecular formula C8H11F6N3O4S2 and a molecular weight of 399.36 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;1-(1,1,2,2,2-pentadeuterioethyl)-3-(trideuteriomethyl)imidazol-3-ium.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;1-(1,1,2,2,2-pentadeuterioethyl)-3-(trideuteriomethyl)imidazol-3-ium
PubChem CID24899624
Molecular FormulaC8H11F6N3O4S2
Molecular Weight399.36 g/mol
Exact Mass399.06
IUPAC Namebis(trifluoromethylsulfonyl)azanide;1-(1,1,2,2,2-pentadeuterioethyl)-3-(trideuteriomethyl)imidazol-3-ium
SMILESO=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.[2H]C([2H])([2H])[n+]1ccn(C([2H])([2H])C([2H])([2H])[2H])c1
InChIInChI=1S/C6H11N2.C2F6NO4S2/c1-3-8-5-4-7(2)6-8;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h4-6H,3H2,1-2H3;/q+1;-1/i1D3,2D3,3D2;
InChIKeyLRESCJAINPKJTO-FIRJCWQZSA-N
XLogP1.39
TPSA91.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.36
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(1,1,2,2,2-pentadeuterioethyl)-3-(trideuteriomethyl)imidazol-3-ium?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;1-(1,1,2,2,2-pentadeuterioethyl)-3-(trideuteriomethyl)imidazol-3-ium (CID 24899624) is bis(trifluoromethylsulfonyl)azanide;1-(1,1,2,2,2-pentadeuterioethyl)-3-(trideuteriomethyl)imidazol-3-ium.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;1-(1,1,2,2,2-pentadeuterioethyl)-3-(trideuteriomethyl)imidazol-3-ium?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;1-(1,1,2,2,2-pentadeuterioethyl)-3-(trideuteriomethyl)imidazol-3-ium is O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.[2H]C([2H])([2H])[n+]1ccn(C([2H])([2H])C([2H])([2H])[2H])c1.
What is the InChIKey of bis(trifluoromethylsulfonyl)azanide;1-(1,1,2,2,2-pentadeuterioethyl)-3-(trideuteriomethyl)imidazol-3-ium?
The InChIKey is LRESCJAINPKJTO-FIRJCWQZSA-N. The full InChI is InChI=1S/C6H11N2.C2F6NO4S2/c1-3-8-5-4-7(2)6-8;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h4-6H,3H2,1-2H3;/q+1;-1/i1D3,2D3,3D2;.
What are the key properties of bis(trifluoromethylsulfonyl)azanide;1-(1,1,2,2,2-pentadeuterioethyl)-3-(trideuteriomethyl)imidazol-3-ium?
bis(trifluoromethylsulfonyl)azanide;1-(1,1,2,2,2-pentadeuterioethyl)-3-(trideuteriomethyl)imidazol-3-ium has a molecular weight of 399.36 g/mol, XLogP of 1.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyl)azanide;1-(1,1,2,2,2-pentadeuterioethyl)-3-(trideuteriomethyl)imidazol-3-ium is sourced from PubChem (CID 24899624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).