1-(2-ethoxyethyl)-3-methylimidazol-3-ium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

C10H16F6N3O5S2+ — CID 87942573

IUPAC1-(2-ethoxyethyl)-3-methylimidazol-3-ium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCCOCCn1cc[n+](C)c1.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H15N2O.C2HF6NO4S2/c1-3-11-7-6-10-5-4-9(2)8-10;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h4-5,8H,3,6-7H2,1-2H3;9H/q+1;
InChIKeyOTUJJRFQEKBLLK-UHFFFAOYSA-N
MW436.38 g/mol
LogP0.62
Rot. Bonds6

About 1-(2-ethoxyethyl)-3-methylimidazol-3-ium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

1-(2-ethoxyethyl)-3-methylimidazol-3-ium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (PubChem CID 87942573) has the molecular formula C10H16F6N3O5S2+ and a molecular weight of 436.38 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)-3-methylimidazol-3-ium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.

Molecular Properties

Compound Name1-(2-ethoxyethyl)-3-methylimidazol-3-ium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
PubChem CID87942573
Molecular FormulaC10H16F6N3O5S2+
Molecular Weight436.38 g/mol
Exact Mass436.04
IUPAC Name1-(2-ethoxyethyl)-3-methylimidazol-3-ium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCCOCCn1cc[n+](C)c1.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H15N2O.C2HF6NO4S2/c1-3-11-7-6-10-5-4-9(2)8-10;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h4-5,8H,3,6-7H2,1-2H3;9H/q+1;
InChIKeyOTUJJRFQEKBLLK-UHFFFAOYSA-N
XLogP0.62
TPSA98.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.38
LogP ≤ 50.62
H-Bond Donors ≤ 51
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 1-(2-ethoxyethyl)-3-methylimidazol-3-ium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The IUPAC name of 1-(2-ethoxyethyl)-3-methylimidazol-3-ium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (CID 87942573) is 1-(2-ethoxyethyl)-3-methylimidazol-3-ium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.
What is the SMILES notation for 1-(2-ethoxyethyl)-3-methylimidazol-3-ium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The canonical SMILES for 1-(2-ethoxyethyl)-3-methylimidazol-3-ium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is CCOCCn1cc[n+](C)c1.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-(2-ethoxyethyl)-3-methylimidazol-3-ium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The InChIKey is OTUJJRFQEKBLLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N2O.C2HF6NO4S2/c1-3-11-7-6-10-5-4-9(2)8-10;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h4-5,8H,3,6-7H2,1-2H3;9H/q+1;.
What are the key properties of 1-(2-ethoxyethyl)-3-methylimidazol-3-ium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
1-(2-ethoxyethyl)-3-methylimidazol-3-ium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide has a molecular weight of 436.38 g/mol, XLogP of 0.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethyl)-3-methylimidazol-3-ium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is sourced from PubChem (CID 87942573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).