bis(trifluoromethylsulfonyl)azanide;1-ethyl-3-[(3-ethyloxetan-3-yl)methyl]imidazol-3-ium

C13H19F6N3O5S2 — CID 154700880

IUPACbis(trifluoromethylsulfonyl)azanide;1-ethyl-3-[(3-ethyloxetan-3-yl)methyl]imidazol-3-ium
SMILESCCn1cc[n+](CC2(CC)COC2)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H19N2O.C2F6NO4S2/c1-3-11(8-14-9-11)7-13-6-5-12(4-2)10-13;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-6,10H,3-4,7-9H2,1-2H3;/q+1;-1
InChIKeyOXMJEDWVPPIVGI-UHFFFAOYSA-N
MW475.43 g/mol
LogP2.28
Rot. Bonds6

About bis(trifluoromethylsulfonyl)azanide;1-ethyl-3-[(3-ethyloxetan-3-yl)methyl]imidazol-3-ium

bis(trifluoromethylsulfonyl)azanide;1-ethyl-3-[(3-ethyloxetan-3-yl)methyl]imidazol-3-ium (PubChem CID 154700880) has the molecular formula C13H19F6N3O5S2 and a molecular weight of 475.43 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;1-ethyl-3-[(3-ethyloxetan-3-yl)methyl]imidazol-3-ium.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;1-ethyl-3-[(3-ethyloxetan-3-yl)methyl]imidazol-3-ium
PubChem CID154700880
Molecular FormulaC13H19F6N3O5S2
Molecular Weight475.43 g/mol
Exact Mass475.07
IUPAC Namebis(trifluoromethylsulfonyl)azanide;1-ethyl-3-[(3-ethyloxetan-3-yl)methyl]imidazol-3-ium
SMILESCCn1cc[n+](CC2(CC)COC2)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H19N2O.C2F6NO4S2/c1-3-11(8-14-9-11)7-13-6-5-12(4-2)10-13;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-6,10H,3-4,7-9H2,1-2H3;/q+1;-1
InChIKeyOXMJEDWVPPIVGI-UHFFFAOYSA-N
XLogP2.28
TPSA100.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.43
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-ethyl-3-[(3-ethyloxetan-3-yl)methyl]imidazol-3-ium?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;1-ethyl-3-[(3-ethyloxetan-3-yl)methyl]imidazol-3-ium (CID 154700880) is bis(trifluoromethylsulfonyl)azanide;1-ethyl-3-[(3-ethyloxetan-3-yl)methyl]imidazol-3-ium.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;1-ethyl-3-[(3-ethyloxetan-3-yl)methyl]imidazol-3-ium?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;1-ethyl-3-[(3-ethyloxetan-3-yl)methyl]imidazol-3-ium is CCn1cc[n+](CC2(CC)COC2)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis(trifluoromethylsulfonyl)azanide;1-ethyl-3-[(3-ethyloxetan-3-yl)methyl]imidazol-3-ium?
The InChIKey is OXMJEDWVPPIVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N2O.C2F6NO4S2/c1-3-11(8-14-9-11)7-13-6-5-12(4-2)10-13;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-6,10H,3-4,7-9H2,1-2H3;/q+1;-1.
What are the key properties of bis(trifluoromethylsulfonyl)azanide;1-ethyl-3-[(3-ethyloxetan-3-yl)methyl]imidazol-3-ium?
bis(trifluoromethylsulfonyl)azanide;1-ethyl-3-[(3-ethyloxetan-3-yl)methyl]imidazol-3-ium has a molecular weight of 475.43 g/mol, XLogP of 2.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyl)azanide;1-ethyl-3-[(3-ethyloxetan-3-yl)methyl]imidazol-3-ium is sourced from PubChem (CID 154700880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).