5-methyl-2-octyl-1H-imidazole;trifluoromethanesulfonic acid

C13H23F3N2O3S — CID 174626345

IUPAC5-methyl-2-octyl-1H-imidazole;trifluoromethanesulfonic acid
SMILESCCCCCCCCc1ncc(C)[nH]1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C12H22N2.CHF3O3S/c1-3-4-5-6-7-8-9-12-13-10-11(2)14-12;2-1(3,4)8(5,6)7/h10H,3-9H2,1-2H3,(H,13,14);(H,5,6,7)
InChIKeyXQUYFSRVCHMTCI-UHFFFAOYSA-N
MW344.40 g/mol
LogP4.02
Rot. Bonds7

About 5-methyl-2-octyl-1H-imidazole;trifluoromethanesulfonic acid

5-methyl-2-octyl-1H-imidazole;trifluoromethanesulfonic acid (PubChem CID 174626345) has the molecular formula C13H23F3N2O3S and a molecular weight of 344.40 g/mol. Its IUPAC name is 5-methyl-2-octyl-1H-imidazole;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name5-methyl-2-octyl-1H-imidazole;trifluoromethanesulfonic acid
PubChem CID174626345
Molecular FormulaC13H23F3N2O3S
Molecular Weight344.40 g/mol
Exact Mass344.14
IUPAC Name5-methyl-2-octyl-1H-imidazole;trifluoromethanesulfonic acid
SMILESCCCCCCCCc1ncc(C)[nH]1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C12H22N2.CHF3O3S/c1-3-4-5-6-7-8-9-12-13-10-11(2)14-12;2-1(3,4)8(5,6)7/h10H,3-9H2,1-2H3,(H,13,14);(H,5,6,7)
InChIKeyXQUYFSRVCHMTCI-UHFFFAOYSA-N
XLogP4.02
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-methyl-2-octyl-1H-imidazole;trifluoromethanesulfonic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-hexyl-5-methyl-1H-imidazole;sulfuric acid
CID 175268220
5-methyl-2-octyl-1H-imidazole;hydrate
CID 172776370
2-hexyl-1H-imidazole;trifluoromethanesulfonic acid
CID 171931075
tricosane;trifluoromethanesulfonic acid
CID 161255361
acetic acid;2,5-dihexyl-1H-imidazole
CID 175376233
2-butyl-5-tetradecyl-1H-imidazole;nitric acid
CID 158622630
2-(2-heptadecyl-1H-imidazol-5-yl)ethanol
CID 10617878
ethyl 5-(5-methyl-1H-imidazol-2-yl)pentanoate
CID 54429069
2-dodecyl-1-ethylimidazole;trifluoromethanesulfonic acid
CID 173328420
2-pentyl-1H-imidazole-5-carboxamide
CID 68638912
2-(2-dodecyl-1H-imidazol-5-yl)ethanamine
CID 10731390
bis(1-dodecyl-4-iodobenzene);bis(trifluoromethanesulfonic acid)
CID 171930326

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-octyl-1H-imidazole;trifluoromethanesulfonic acid?
The IUPAC name of 5-methyl-2-octyl-1H-imidazole;trifluoromethanesulfonic acid (CID 174626345) is 5-methyl-2-octyl-1H-imidazole;trifluoromethanesulfonic acid.
What is the SMILES notation for 5-methyl-2-octyl-1H-imidazole;trifluoromethanesulfonic acid?
The canonical SMILES for 5-methyl-2-octyl-1H-imidazole;trifluoromethanesulfonic acid is CCCCCCCCc1ncc(C)[nH]1.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 5-methyl-2-octyl-1H-imidazole;trifluoromethanesulfonic acid?
The InChIKey is XQUYFSRVCHMTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2.CHF3O3S/c1-3-4-5-6-7-8-9-12-13-10-11(2)14-12;2-1(3,4)8(5,6)7/h10H,3-9H2,1-2H3,(H,13,14);(H,5,6,7).
What are the key properties of 5-methyl-2-octyl-1H-imidazole;trifluoromethanesulfonic acid?
5-methyl-2-octyl-1H-imidazole;trifluoromethanesulfonic acid has a molecular weight of 344.40 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-octyl-1H-imidazole;trifluoromethanesulfonic acid is sourced from PubChem (CID 174626345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).