bis(trifluoromethylsulfonyl)azanide;1-[2-(hydroxymethyl)-3-methylimidazol-3-ium-1-yl]ethanol

C9H13F6N3O6S2 — CID 131748516

IUPACbis(trifluoromethylsulfonyl)azanide;1-[2-(hydroxymethyl)-3-methylimidazol-3-ium-1-yl]ethanol
SMILESCC(O)n1cc[n+](C)c1CO.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H13N2O2.C2F6NO4S2/c1-6(11)9-4-3-8(2)7(9)5-10;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-4,6,10-11H,5H2,1-2H3;/q+1;-1
InChIKeyZREICXPJHIKHEI-UHFFFAOYSA-N
MW437.34 g/mol
LogP0.38
Rot. Bonds4

About bis(trifluoromethylsulfonyl)azanide;1-[2-(hydroxymethyl)-3-methylimidazol-3-ium-1-yl]ethanol

bis(trifluoromethylsulfonyl)azanide;1-[2-(hydroxymethyl)-3-methylimidazol-3-ium-1-yl]ethanol (PubChem CID 131748516) has the molecular formula C9H13F6N3O6S2 and a molecular weight of 437.34 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;1-[2-(hydroxymethyl)-3-methylimidazol-3-ium-1-yl]ethanol.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;1-[2-(hydroxymethyl)-3-methylimidazol-3-ium-1-yl]ethanol
PubChem CID131748516
Molecular FormulaC9H13F6N3O6S2
Molecular Weight437.34 g/mol
Exact Mass437.01
IUPAC Namebis(trifluoromethylsulfonyl)azanide;1-[2-(hydroxymethyl)-3-methylimidazol-3-ium-1-yl]ethanol
SMILESCC(O)n1cc[n+](C)c1CO.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H13N2O2.C2F6NO4S2/c1-6(11)9-4-3-8(2)7(9)5-10;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-4,6,10-11H,5H2,1-2H3;/q+1;-1
InChIKeyZREICXPJHIKHEI-UHFFFAOYSA-N
XLogP0.38
TPSA131.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.34
LogP ≤ 50.38
H-Bond Donors ≤ 52
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-(hydroxymethyl)-3-methylimidazol-3-ium-1-yl]ethanol?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;1-[2-(hydroxymethyl)-3-methylimidazol-3-ium-1-yl]ethanol (CID 131748516) is bis(trifluoromethylsulfonyl)azanide;1-[2-(hydroxymethyl)-3-methylimidazol-3-ium-1-yl]ethanol.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;1-[2-(hydroxymethyl)-3-methylimidazol-3-ium-1-yl]ethanol?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;1-[2-(hydroxymethyl)-3-methylimidazol-3-ium-1-yl]ethanol is CC(O)n1cc[n+](C)c1CO.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-(hydroxymethyl)-3-methylimidazol-3-ium-1-yl]ethanol?
The InChIKey is ZREICXPJHIKHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N2O2.C2F6NO4S2/c1-6(11)9-4-3-8(2)7(9)5-10;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-4,6,10-11H,5H2,1-2H3;/q+1;-1.
What are the key properties of bis(trifluoromethylsulfonyl)azanide;1-[2-(hydroxymethyl)-3-methylimidazol-3-ium-1-yl]ethanol?
bis(trifluoromethylsulfonyl)azanide;1-[2-(hydroxymethyl)-3-methylimidazol-3-ium-1-yl]ethanol has a molecular weight of 437.34 g/mol, XLogP of 0.38, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyl)azanide;1-[2-(hydroxymethyl)-3-methylimidazol-3-ium-1-yl]ethanol is sourced from PubChem (CID 131748516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).