bis(trifluoromethylsulfonyl)azanide;3-methyl-1H-imidazol-3-ium

C6H7F6N3O4S2 — CID 11660551

IUPACbis(trifluoromethylsulfonyl)azanide;3-methyl-1H-imidazol-3-ium
SMILESC[n+]1cc[nH]c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C4H6N2.C2F6NO4S2/c1-6-3-2-5-4-6;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h2-4H,1H3;/q;-1/p+1
InChIKeySDTAXUVLXYGRNE-UHFFFAOYSA-O
MW363.26 g/mol
LogP0.90
Rot. Bonds2

About bis(trifluoromethylsulfonyl)azanide;3-methyl-1H-imidazol-3-ium

bis(trifluoromethylsulfonyl)azanide;3-methyl-1H-imidazol-3-ium (PubChem CID 11660551) has the molecular formula C6H7F6N3O4S2 and a molecular weight of 363.26 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;3-methyl-1H-imidazol-3-ium.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;3-methyl-1H-imidazol-3-ium
PubChem CID11660551
Molecular FormulaC6H7F6N3O4S2
Molecular Weight363.26 g/mol
Exact Mass362.98
IUPAC Namebis(trifluoromethylsulfonyl)azanide;3-methyl-1H-imidazol-3-ium
SMILESC[n+]1cc[nH]c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C4H6N2.C2F6NO4S2/c1-6-3-2-5-4-6;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h2-4H,1H3;/q;-1/p+1
InChIKeySDTAXUVLXYGRNE-UHFFFAOYSA-O
XLogP0.90
TPSA102.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.26
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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;3-methyl-1H-imidazol-3-ium?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;3-methyl-1H-imidazol-3-ium (CID 11660551) is bis(trifluoromethylsulfonyl)azanide;3-methyl-1H-imidazol-3-ium.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;3-methyl-1H-imidazol-3-ium?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;3-methyl-1H-imidazol-3-ium is C[n+]1cc[nH]c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis(trifluoromethylsulfonyl)azanide;3-methyl-1H-imidazol-3-ium?
The InChIKey is SDTAXUVLXYGRNE-UHFFFAOYSA-O. The full InChI is InChI=1S/C4H6N2.C2F6NO4S2/c1-6-3-2-5-4-6;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h2-4H,1H3;/q;-1/p+1.
What are the key properties of bis(trifluoromethylsulfonyl)azanide;3-methyl-1H-imidazol-3-ium?
bis(trifluoromethylsulfonyl)azanide;3-methyl-1H-imidazol-3-ium has a molecular weight of 363.26 g/mol, XLogP of 0.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyl)azanide;3-methyl-1H-imidazol-3-ium is sourced from PubChem (CID 11660551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).