2-(2,3-dimethyl-1H-imidazol-3-ium-4-yl)-N,N-dimethylethanamine;trifluoromethanesulfonate

C10H18F3N3O3S — CID 118309676

IUPAC2-(2,3-dimethyl-1H-imidazol-3-ium-4-yl)-N,N-dimethylethanamine;trifluoromethanesulfonate
SMILESCc1[nH]cc(CCN(C)C)[n+]1C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C9H17N3.CHF3O3S/c1-8-10-7-9(12(8)4)5-6-11(2)3;2-1(3,4)8(5,6)7/h7H,5-6H2,1-4H3;(H,5,6,7)
InChIKeyNSJAENYSNBPEBJ-UHFFFAOYSA-N
MW317.33 g/mol
LogP0.30
Rot. Bonds3

About 2-(2,3-dimethyl-1H-imidazol-3-ium-4-yl)-N,N-dimethylethanamine;trifluoromethanesulfonate

2-(2,3-dimethyl-1H-imidazol-3-ium-4-yl)-N,N-dimethylethanamine;trifluoromethanesulfonate (PubChem CID 118309676) has the molecular formula C10H18F3N3O3S and a molecular weight of 317.33 g/mol. Its IUPAC name is 2-(2,3-dimethyl-1H-imidazol-3-ium-4-yl)-N,N-dimethylethanamine;trifluoromethanesulfonate.

Molecular Properties

Compound Name2-(2,3-dimethyl-1H-imidazol-3-ium-4-yl)-N,N-dimethylethanamine;trifluoromethanesulfonate
PubChem CID118309676
Molecular FormulaC10H18F3N3O3S
Molecular Weight317.33 g/mol
Exact Mass317.10
IUPAC Name2-(2,3-dimethyl-1H-imidazol-3-ium-4-yl)-N,N-dimethylethanamine;trifluoromethanesulfonate
SMILESCc1[nH]cc(CCN(C)C)[n+]1C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C9H17N3.CHF3O3S/c1-8-10-7-9(12(8)4)5-6-11(2)3;2-1(3,4)8(5,6)7/h7H,5-6H2,1-4H3;(H,5,6,7)
InChIKeyNSJAENYSNBPEBJ-UHFFFAOYSA-N
XLogP0.30
TPSA80.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.33
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

Analyze 2-(2,3-dimethyl-1H-imidazol-3-ium-4-yl)-N,N-dimethylethanamine;trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethyl-1H-imidazol-3-ium-4-yl)-N,N-dimethylethanamine;trifluoromethanesulfonate?
The IUPAC name of 2-(2,3-dimethyl-1H-imidazol-3-ium-4-yl)-N,N-dimethylethanamine;trifluoromethanesulfonate (CID 118309676) is 2-(2,3-dimethyl-1H-imidazol-3-ium-4-yl)-N,N-dimethylethanamine;trifluoromethanesulfonate.
What is the SMILES notation for 2-(2,3-dimethyl-1H-imidazol-3-ium-4-yl)-N,N-dimethylethanamine;trifluoromethanesulfonate?
The canonical SMILES for 2-(2,3-dimethyl-1H-imidazol-3-ium-4-yl)-N,N-dimethylethanamine;trifluoromethanesulfonate is Cc1[nH]cc(CCN(C)C)[n+]1C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 2-(2,3-dimethyl-1H-imidazol-3-ium-4-yl)-N,N-dimethylethanamine;trifluoromethanesulfonate?
The InChIKey is NSJAENYSNBPEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3.CHF3O3S/c1-8-10-7-9(12(8)4)5-6-11(2)3;2-1(3,4)8(5,6)7/h7H,5-6H2,1-4H3;(H,5,6,7).
What are the key properties of 2-(2,3-dimethyl-1H-imidazol-3-ium-4-yl)-N,N-dimethylethanamine;trifluoromethanesulfonate?
2-(2,3-dimethyl-1H-imidazol-3-ium-4-yl)-N,N-dimethylethanamine;trifluoromethanesulfonate has a molecular weight of 317.33 g/mol, XLogP of 0.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethyl-1H-imidazol-3-ium-4-yl)-N,N-dimethylethanamine;trifluoromethanesulfonate is sourced from PubChem (CID 118309676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).