2-dodecyl-1-ethylimidazole;trifluoromethanesulfonic acid

C18H33F3N2O3S — CID 173328420

IUPAC2-dodecyl-1-ethylimidazole;trifluoromethanesulfonic acid
SMILESCCCCCCCCCCCCc1nccn1CC.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C17H32N2.CHF3O3S/c1-3-5-6-7-8-9-10-11-12-13-14-17-18-15-16-19(17)4-2;2-1(3,4)8(5,6)7/h15-16H,3-14H2,1-2H3;(H,5,6,7)
InChIKeyCTTTVLQMBNPKQI-UHFFFAOYSA-N
MW414.53 g/mol
LogP5.76
Rot. Bonds12

About 2-dodecyl-1-ethylimidazole;trifluoromethanesulfonic acid

2-dodecyl-1-ethylimidazole;trifluoromethanesulfonic acid (PubChem CID 173328420) has the molecular formula C18H33F3N2O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is 2-dodecyl-1-ethylimidazole;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name2-dodecyl-1-ethylimidazole;trifluoromethanesulfonic acid
PubChem CID173328420
Molecular FormulaC18H33F3N2O3S
Molecular Weight414.53 g/mol
Exact Mass414.22
IUPAC Name2-dodecyl-1-ethylimidazole;trifluoromethanesulfonic acid
SMILESCCCCCCCCCCCCc1nccn1CC.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C17H32N2.CHF3O3S/c1-3-5-6-7-8-9-10-11-12-13-14-17-18-15-16-19(17)4-2;2-1(3,4)8(5,6)7/h15-16H,3-14H2,1-2H3;(H,5,6,7)
InChIKeyCTTTVLQMBNPKQI-UHFFFAOYSA-N
XLogP5.76
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.53
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

2-butyl-1-ethylimidazole;hydrochloride
CID 173083631
1,2-di(pentadecyl)imidazole
CID 69388452
(2-hexylimidazol-1-yl)methanamine
CID 141279127
3-(1-methylimidazol-2-yl)propan-1-ol;trifluoromethanesulfonic acid
CID 174876440
1-ethyl-2-propylimidazole;4-methylbenzenesulfonic acid
CID 175780532
tricosane;trifluoromethanesulfonic acid
CID 161255361
(2-butylimidazol-1-yl)methanol
CID 22012500
2-hexyl-1H-imidazole;trifluoromethanesulfonic acid
CID 171931075
alumane;2-hexyl-1-methylimidazole;tetrahydrochloride
CID 174887731
1-methyl-2-pentadecylimidazole
CID 68899434
1-methyl-2-nonylimidazole
CID 67393993
1-bromo-2-heptylimidazole
CID 141436995

Frequently Asked Questions

What is the IUPAC name of 2-dodecyl-1-ethylimidazole;trifluoromethanesulfonic acid?
The IUPAC name of 2-dodecyl-1-ethylimidazole;trifluoromethanesulfonic acid (CID 173328420) is 2-dodecyl-1-ethylimidazole;trifluoromethanesulfonic acid.
What is the SMILES notation for 2-dodecyl-1-ethylimidazole;trifluoromethanesulfonic acid?
The canonical SMILES for 2-dodecyl-1-ethylimidazole;trifluoromethanesulfonic acid is CCCCCCCCCCCCc1nccn1CC.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 2-dodecyl-1-ethylimidazole;trifluoromethanesulfonic acid?
The InChIKey is CTTTVLQMBNPKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2.CHF3O3S/c1-3-5-6-7-8-9-10-11-12-13-14-17-18-15-16-19(17)4-2;2-1(3,4)8(5,6)7/h15-16H,3-14H2,1-2H3;(H,5,6,7).
What are the key properties of 2-dodecyl-1-ethylimidazole;trifluoromethanesulfonic acid?
2-dodecyl-1-ethylimidazole;trifluoromethanesulfonic acid has a molecular weight of 414.53 g/mol, XLogP of 5.76, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecyl-1-ethylimidazole;trifluoromethanesulfonic acid is sourced from PubChem (CID 173328420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).