bis(trifluoromethylsulfonyl)azanide;2-[3-(2-hydroxyethyl)imidazol-3-ium-1-yl]ethanol

C9H13F6N3O6S2 — CID 139243821

IUPACbis(trifluoromethylsulfonyl)azanide;2-[3-(2-hydroxyethyl)imidazol-3-ium-1-yl]ethanol
SMILESO=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.OCCn1cc[n+](CCO)c1
InChIInChI=1S/C7H13N2O2.C2F6NO4S2/c10-5-3-8-1-2-9(7-8)4-6-11;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h1-2,7,10-11H,3-6H2;/q+1;-1
InChIKeyARCOXCKDLKEDFM-UHFFFAOYSA-N
MW437.34 g/mol
LogP-0.18
Rot. Bonds6

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

bis(trifluoromethylsulfonyl)azanide;2-[3-(2-hydroxyethyl)imidazol-3-ium-1-yl]ethanol (PubChem CID 139243821) has the molecular formula C9H13F6N3O6S2 and a molecular weight of 437.34 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;2-[3-(2-hydroxyethyl)imidazol-3-ium-1-yl]ethanol.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;2-[3-(2-hydroxyethyl)imidazol-3-ium-1-yl]ethanol
PubChem CID139243821
Molecular FormulaC9H13F6N3O6S2
Molecular Weight437.34 g/mol
Exact Mass437.01
IUPAC Namebis(trifluoromethylsulfonyl)azanide;2-[3-(2-hydroxyethyl)imidazol-3-ium-1-yl]ethanol
SMILESO=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.OCCn1cc[n+](CCO)c1
InChIInChI=1S/C7H13N2O2.C2F6NO4S2/c10-5-3-8-1-2-9(7-8)4-6-11;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h1-2,7,10-11H,3-6H2;/q+1;-1
InChIKeyARCOXCKDLKEDFM-UHFFFAOYSA-N
XLogP-0.18
TPSA131.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.34
LogP ≤ 5-0.18
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;2-[3-(2-hydroxyethyl)imidazol-3-ium-1-yl]ethanol?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;2-[3-(2-hydroxyethyl)imidazol-3-ium-1-yl]ethanol (CID 139243821) is bis(trifluoromethylsulfonyl)azanide;2-[3-(2-hydroxyethyl)imidazol-3-ium-1-yl]ethanol.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;2-[3-(2-hydroxyethyl)imidazol-3-ium-1-yl]ethanol?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;2-[3-(2-hydroxyethyl)imidazol-3-ium-1-yl]ethanol is O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.OCCn1cc[n+](CCO)c1.
What is the InChIKey of bis(trifluoromethylsulfonyl)azanide;2-[3-(2-hydroxyethyl)imidazol-3-ium-1-yl]ethanol?
The InChIKey is ARCOXCKDLKEDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N2O2.C2F6NO4S2/c10-5-3-8-1-2-9(7-8)4-6-11;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h1-2,7,10-11H,3-6H2;/q+1;-1.
What are the key properties of bis(trifluoromethylsulfonyl)azanide;2-[3-(2-hydroxyethyl)imidazol-3-ium-1-yl]ethanol?
bis(trifluoromethylsulfonyl)azanide;2-[3-(2-hydroxyethyl)imidazol-3-ium-1-yl]ethanol has a molecular weight of 437.34 g/mol, XLogP of -0.18, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyl)azanide;2-[3-(2-hydroxyethyl)imidazol-3-ium-1-yl]ethanol is sourced from PubChem (CID 139243821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).