2-(2,3-dimethylimidazol-3-ium-1-yl)-N,N-dimethylethanamine;trifluoromethanesulfonate

C10H18F3N3O3S — CID 24787984

IUPAC2-(2,3-dimethylimidazol-3-ium-1-yl)-N,N-dimethylethanamine;trifluoromethanesulfonate
SMILESCc1n(CCN(C)C)cc[n+]1C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C9H18N3.CHF3O3S/c1-9-11(4)6-8-12(9)7-5-10(2)3;2-1(3,4)8(5,6)7/h6,8H,5,7H2,1-4H3;(H,5,6,7)/q+1;/p-1
InChIKeyKRCBUMCEHSRTRS-UHFFFAOYSA-M
MW317.33 g/mol
LogP0.23
Rot. Bonds3

About 2-(2,3-dimethylimidazol-3-ium-1-yl)-N,N-dimethylethanamine;trifluoromethanesulfonate

2-(2,3-dimethylimidazol-3-ium-1-yl)-N,N-dimethylethanamine;trifluoromethanesulfonate (PubChem CID 24787984) has the molecular formula C10H18F3N3O3S and a molecular weight of 317.33 g/mol. Its IUPAC name is 2-(2,3-dimethylimidazol-3-ium-1-yl)-N,N-dimethylethanamine;trifluoromethanesulfonate.

Molecular Properties

Compound Name2-(2,3-dimethylimidazol-3-ium-1-yl)-N,N-dimethylethanamine;trifluoromethanesulfonate
PubChem CID24787984
Molecular FormulaC10H18F3N3O3S
Molecular Weight317.33 g/mol
Exact Mass317.10
IUPAC Name2-(2,3-dimethylimidazol-3-ium-1-yl)-N,N-dimethylethanamine;trifluoromethanesulfonate
SMILESCc1n(CCN(C)C)cc[n+]1C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C9H18N3.CHF3O3S/c1-9-11(4)6-8-12(9)7-5-10(2)3;2-1(3,4)8(5,6)7/h6,8H,5,7H2,1-4H3;(H,5,6,7)/q+1;/p-1
InChIKeyKRCBUMCEHSRTRS-UHFFFAOYSA-M
XLogP0.23
TPSA69.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.33
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 Bis(trifluoromethanesulfonyl)imide
CID 12184591
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

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethylimidazol-3-ium-1-yl)-N,N-dimethylethanamine;trifluoromethanesulfonate?
The IUPAC name of 2-(2,3-dimethylimidazol-3-ium-1-yl)-N,N-dimethylethanamine;trifluoromethanesulfonate (CID 24787984) is 2-(2,3-dimethylimidazol-3-ium-1-yl)-N,N-dimethylethanamine;trifluoromethanesulfonate.
What is the SMILES notation for 2-(2,3-dimethylimidazol-3-ium-1-yl)-N,N-dimethylethanamine;trifluoromethanesulfonate?
The canonical SMILES for 2-(2,3-dimethylimidazol-3-ium-1-yl)-N,N-dimethylethanamine;trifluoromethanesulfonate is Cc1n(CCN(C)C)cc[n+]1C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 2-(2,3-dimethylimidazol-3-ium-1-yl)-N,N-dimethylethanamine;trifluoromethanesulfonate?
The InChIKey is KRCBUMCEHSRTRS-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H18N3.CHF3O3S/c1-9-11(4)6-8-12(9)7-5-10(2)3;2-1(3,4)8(5,6)7/h6,8H,5,7H2,1-4H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 2-(2,3-dimethylimidazol-3-ium-1-yl)-N,N-dimethylethanamine;trifluoromethanesulfonate?
2-(2,3-dimethylimidazol-3-ium-1-yl)-N,N-dimethylethanamine;trifluoromethanesulfonate has a molecular weight of 317.33 g/mol, XLogP of 0.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethylimidazol-3-ium-1-yl)-N,N-dimethylethanamine;trifluoromethanesulfonate is sourced from PubChem (CID 24787984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).