bis(trifluoromethylsulfonyl)azanide;2-(3-methyl-1H-imidazol-3-ium-2-yl)ethanol

C8H11F6N3O5S2 — CID 162160598

IUPACbis(trifluoromethylsulfonyl)azanide;2-(3-methyl-1H-imidazol-3-ium-2-yl)ethanol
SMILESC[n+]1cc[nH]c1CCO.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H10N2O.C2F6NO4S2/c1-8-4-3-7-6(8)2-5-9;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-4,9H,2,5H2,1H3;/q;-1/p+1
InChIKeyZMKPSRIGOBKKCR-UHFFFAOYSA-O
MW407.31 g/mol
LogP0.43
Rot. Bonds4

About bis(trifluoromethylsulfonyl)azanide;2-(3-methyl-1H-imidazol-3-ium-2-yl)ethanol

bis(trifluoromethylsulfonyl)azanide;2-(3-methyl-1H-imidazol-3-ium-2-yl)ethanol (PubChem CID 162160598) has the molecular formula C8H11F6N3O5S2 and a molecular weight of 407.31 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;2-(3-methyl-1H-imidazol-3-ium-2-yl)ethanol.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;2-(3-methyl-1H-imidazol-3-ium-2-yl)ethanol
PubChem CID162160598
Molecular FormulaC8H11F6N3O5S2
Molecular Weight407.31 g/mol
Exact Mass407.00
IUPAC Namebis(trifluoromethylsulfonyl)azanide;2-(3-methyl-1H-imidazol-3-ium-2-yl)ethanol
SMILESC[n+]1cc[nH]c1CCO.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H10N2O.C2F6NO4S2/c1-8-4-3-7-6(8)2-5-9;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-4,9H,2,5H2,1H3;/q;-1/p+1
InChIKeyZMKPSRIGOBKKCR-UHFFFAOYSA-O
XLogP0.43
TPSA122.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.31
LogP ≤ 50.43
H-Bond Donors ≤ 52
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;2-(3-methyl-1H-imidazol-3-ium-2-yl)ethanol?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;2-(3-methyl-1H-imidazol-3-ium-2-yl)ethanol (CID 162160598) is bis(trifluoromethylsulfonyl)azanide;2-(3-methyl-1H-imidazol-3-ium-2-yl)ethanol.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;2-(3-methyl-1H-imidazol-3-ium-2-yl)ethanol?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;2-(3-methyl-1H-imidazol-3-ium-2-yl)ethanol is C[n+]1cc[nH]c1CCO.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis(trifluoromethylsulfonyl)azanide;2-(3-methyl-1H-imidazol-3-ium-2-yl)ethanol?
The InChIKey is ZMKPSRIGOBKKCR-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H10N2O.C2F6NO4S2/c1-8-4-3-7-6(8)2-5-9;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-4,9H,2,5H2,1H3;/q;-1/p+1.
What are the key properties of bis(trifluoromethylsulfonyl)azanide;2-(3-methyl-1H-imidazol-3-ium-2-yl)ethanol?
bis(trifluoromethylsulfonyl)azanide;2-(3-methyl-1H-imidazol-3-ium-2-yl)ethanol has a molecular weight of 407.31 g/mol, XLogP of 0.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyl)azanide;2-(3-methyl-1H-imidazol-3-ium-2-yl)ethanol is sourced from PubChem (CID 162160598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).