2-[3-[2-(dimethylamino)ethyl]-2-methylimidazol-3-ium-1-yl]-N,N-dimethylethanamine;trifluoromethanesulfonate

C13H25F3N4O3S — CID 89314347

IUPAC2-[3-[2-(dimethylamino)ethyl]-2-methylimidazol-3-ium-1-yl]-N,N-dimethylethanamine;trifluoromethanesulfonate
SMILESCc1n(CCN(C)C)cc[n+]1CCN(C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C12H25N4.CHF3O3S/c1-12-15(8-6-13(2)3)10-11-16(12)9-7-14(4)5;2-1(3,4)8(5,6)7/h10-11H,6-9H2,1-5H3;(H,5,6,7)/q+1;/p-1
InChIKeyGFWHNVRHDQXUPE-UHFFFAOYSA-M
MW374.43 g/mol
LogP0.26
Rot. Bonds6

About 2-[3-[2-(dimethylamino)ethyl]-2-methylimidazol-3-ium-1-yl]-N,N-dimethylethanamine;trifluoromethanesulfonate

2-[3-[2-(dimethylamino)ethyl]-2-methylimidazol-3-ium-1-yl]-N,N-dimethylethanamine;trifluoromethanesulfonate (PubChem CID 89314347) has the molecular formula C13H25F3N4O3S and a molecular weight of 374.43 g/mol. Its IUPAC name is 2-[3-[2-(dimethylamino)ethyl]-2-methylimidazol-3-ium-1-yl]-N,N-dimethylethanamine;trifluoromethanesulfonate.

Molecular Properties

Compound Name2-[3-[2-(dimethylamino)ethyl]-2-methylimidazol-3-ium-1-yl]-N,N-dimethylethanamine;trifluoromethanesulfonate
PubChem CID89314347
Molecular FormulaC13H25F3N4O3S
Molecular Weight374.43 g/mol
Exact Mass374.16
IUPAC Name2-[3-[2-(dimethylamino)ethyl]-2-methylimidazol-3-ium-1-yl]-N,N-dimethylethanamine;trifluoromethanesulfonate
SMILESCc1n(CCN(C)C)cc[n+]1CCN(C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C12H25N4.CHF3O3S/c1-12-15(8-6-13(2)3)10-11-16(12)9-7-14(4)5;2-1(3,4)8(5,6)7/h10-11H,6-9H2,1-5H3;(H,5,6,7)/q+1;/p-1
InChIKeyGFWHNVRHDQXUPE-UHFFFAOYSA-M
XLogP0.26
TPSA72.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

1-Ethyl-3-methylimidazolium methanesulfonate
CID 16211849
1,2-Dimethyl-3-propylimidazolium bis(trifluoromethylsulfonyl)imide
CID 11750474
1-Hexyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide
CID 10411334
1-Methyl-3-n-octylimidazolium Trifluoromethanesulfonate
CID 16212746
1-Ethyl-3-methylimidazolium trifluoromethanesulfonate
CID 2758874
1-Butyl-2,3-dimethylimidazolium bis(trifluoromethylsulfonyl)imide
CID 11212667
1-Butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide
CID 11258643
1-Ethyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide
CID 11731903
1-Heptyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide
CID 12184590
1-Decyl-3-methylimidazolium triflate
CID 22239085
1-Butyl-3-methylimidazolium trifluoromethanesulfonate
CID 2734246
1-Hexyl-3-methylimidazolium Trifluoromethanesulfonate
CID 2734247

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(dimethylamino)ethyl]-2-methylimidazol-3-ium-1-yl]-N,N-dimethylethanamine;trifluoromethanesulfonate?
The IUPAC name of 2-[3-[2-(dimethylamino)ethyl]-2-methylimidazol-3-ium-1-yl]-N,N-dimethylethanamine;trifluoromethanesulfonate (CID 89314347) is 2-[3-[2-(dimethylamino)ethyl]-2-methylimidazol-3-ium-1-yl]-N,N-dimethylethanamine;trifluoromethanesulfonate.
What is the SMILES notation for 2-[3-[2-(dimethylamino)ethyl]-2-methylimidazol-3-ium-1-yl]-N,N-dimethylethanamine;trifluoromethanesulfonate?
The canonical SMILES for 2-[3-[2-(dimethylamino)ethyl]-2-methylimidazol-3-ium-1-yl]-N,N-dimethylethanamine;trifluoromethanesulfonate is Cc1n(CCN(C)C)cc[n+]1CCN(C)C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 2-[3-[2-(dimethylamino)ethyl]-2-methylimidazol-3-ium-1-yl]-N,N-dimethylethanamine;trifluoromethanesulfonate?
The InChIKey is GFWHNVRHDQXUPE-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H25N4.CHF3O3S/c1-12-15(8-6-13(2)3)10-11-16(12)9-7-14(4)5;2-1(3,4)8(5,6)7/h10-11H,6-9H2,1-5H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 2-[3-[2-(dimethylamino)ethyl]-2-methylimidazol-3-ium-1-yl]-N,N-dimethylethanamine;trifluoromethanesulfonate?
2-[3-[2-(dimethylamino)ethyl]-2-methylimidazol-3-ium-1-yl]-N,N-dimethylethanamine;trifluoromethanesulfonate has a molecular weight of 374.43 g/mol, XLogP of 0.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(dimethylamino)ethyl]-2-methylimidazol-3-ium-1-yl]-N,N-dimethylethanamine;trifluoromethanesulfonate is sourced from PubChem (CID 89314347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).