bis(trifluoromethylsulfonyl)azanide;1-(2-ethoxyethyl)-2,3-dimethylimidazol-3-ium

C11H17F6N3O5S2 — CID 134716446

IUPACbis(trifluoromethylsulfonyl)azanide;1-(2-ethoxyethyl)-2,3-dimethylimidazol-3-ium
SMILESCCOCCn1cc[n+](C)c1C.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H17N2O.C2F6NO4S2/c1-4-12-8-7-11-6-5-10(3)9(11)2;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-6H,4,7-8H2,1-3H3;/q+1;-1
InChIKeyKTQFWOAAXOZMIW-UHFFFAOYSA-N
MW449.40 g/mol
LogP1.72
Rot. Bonds6

About bis(trifluoromethylsulfonyl)azanide;1-(2-ethoxyethyl)-2,3-dimethylimidazol-3-ium

bis(trifluoromethylsulfonyl)azanide;1-(2-ethoxyethyl)-2,3-dimethylimidazol-3-ium (PubChem CID 134716446) has the molecular formula C11H17F6N3O5S2 and a molecular weight of 449.40 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;1-(2-ethoxyethyl)-2,3-dimethylimidazol-3-ium.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;1-(2-ethoxyethyl)-2,3-dimethylimidazol-3-ium
PubChem CID134716446
Molecular FormulaC11H17F6N3O5S2
Molecular Weight449.40 g/mol
Exact Mass449.05
IUPAC Namebis(trifluoromethylsulfonyl)azanide;1-(2-ethoxyethyl)-2,3-dimethylimidazol-3-ium
SMILESCCOCCn1cc[n+](C)c1C.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H17N2O.C2F6NO4S2/c1-4-12-8-7-11-6-5-10(3)9(11)2;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-6H,4,7-8H2,1-3H3;/q+1;-1
InChIKeyKTQFWOAAXOZMIW-UHFFFAOYSA-N
XLogP1.72
TPSA100.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.40
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-ethoxyethyl)-2,3-dimethylimidazol-3-ium?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;1-(2-ethoxyethyl)-2,3-dimethylimidazol-3-ium (CID 134716446) is bis(trifluoromethylsulfonyl)azanide;1-(2-ethoxyethyl)-2,3-dimethylimidazol-3-ium.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;1-(2-ethoxyethyl)-2,3-dimethylimidazol-3-ium?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;1-(2-ethoxyethyl)-2,3-dimethylimidazol-3-ium is CCOCCn1cc[n+](C)c1C.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-ethoxyethyl)-2,3-dimethylimidazol-3-ium?
The InChIKey is KTQFWOAAXOZMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N2O.C2F6NO4S2/c1-4-12-8-7-11-6-5-10(3)9(11)2;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-6H,4,7-8H2,1-3H3;/q+1;-1.
What are the key properties of bis(trifluoromethylsulfonyl)azanide;1-(2-ethoxyethyl)-2,3-dimethylimidazol-3-ium?
bis(trifluoromethylsulfonyl)azanide;1-(2-ethoxyethyl)-2,3-dimethylimidazol-3-ium has a molecular weight of 449.40 g/mol, XLogP of 1.72, 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-(2-ethoxyethyl)-2,3-dimethylimidazol-3-ium is sourced from PubChem (CID 134716446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).