1-ethyl-3-methyl-2H-imidazole;quinoline;trifluoromethanesulfonic acid

C16H20F3N3O3S — CID 175311505

IUPAC1-ethyl-3-methyl-2H-imidazole;quinoline;trifluoromethanesulfonic acid
SMILESCCN1C=CN(C)C1.O=S(=O)(O)C(F)(F)F.c1ccc2ncccc2c1
InChIInChI=1S/C9H7N.C6H12N2.CHF3O3S/c1-2-6-9-8(4-1)5-3-7-10-9;1-3-8-5-4-7(2)6-8;2-1(3,4)8(5,6)7/h1-7H;4-5H,3,6H2,1-2H3;(H,5,6,7)
InChIKeyXYDQJSRDPZTVKP-UHFFFAOYSA-N
MW391.42 g/mol
LogP3.31
Rot. Bonds1

About 1-ethyl-3-methyl-2H-imidazole;quinoline;trifluoromethanesulfonic acid

1-ethyl-3-methyl-2H-imidazole;quinoline;trifluoromethanesulfonic acid (PubChem CID 175311505) has the molecular formula C16H20F3N3O3S and a molecular weight of 391.42 g/mol. Its IUPAC name is 1-ethyl-3-methyl-2H-imidazole;quinoline;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name1-ethyl-3-methyl-2H-imidazole;quinoline;trifluoromethanesulfonic acid
PubChem CID175311505
Molecular FormulaC16H20F3N3O3S
Molecular Weight391.42 g/mol
Exact Mass391.12
IUPAC Name1-ethyl-3-methyl-2H-imidazole;quinoline;trifluoromethanesulfonic acid
SMILESCCN1C=CN(C)C1.O=S(=O)(O)C(F)(F)F.c1ccc2ncccc2c1
InChIInChI=1S/C9H7N.C6H12N2.CHF3O3S/c1-2-6-9-8(4-1)5-3-7-10-9;1-3-8-5-4-7(2)6-8;2-1(3,4)8(5,6)7/h1-7H;4-5H,3,6H2,1-2H3;(H,5,6,7)
InChIKeyXYDQJSRDPZTVKP-UHFFFAOYSA-N
XLogP3.31
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-methyl-2H-imidazole;quinoline;trifluoromethanesulfonic acid?
The IUPAC name of 1-ethyl-3-methyl-2H-imidazole;quinoline;trifluoromethanesulfonic acid (CID 175311505) is 1-ethyl-3-methyl-2H-imidazole;quinoline;trifluoromethanesulfonic acid.
What is the SMILES notation for 1-ethyl-3-methyl-2H-imidazole;quinoline;trifluoromethanesulfonic acid?
The canonical SMILES for 1-ethyl-3-methyl-2H-imidazole;quinoline;trifluoromethanesulfonic acid is CCN1C=CN(C)C1.O=S(=O)(O)C(F)(F)F.c1ccc2ncccc2c1.
What is the InChIKey of 1-ethyl-3-methyl-2H-imidazole;quinoline;trifluoromethanesulfonic acid?
The InChIKey is XYDQJSRDPZTVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N.C6H12N2.CHF3O3S/c1-2-6-9-8(4-1)5-3-7-10-9;1-3-8-5-4-7(2)6-8;2-1(3,4)8(5,6)7/h1-7H;4-5H,3,6H2,1-2H3;(H,5,6,7).
What are the key properties of 1-ethyl-3-methyl-2H-imidazole;quinoline;trifluoromethanesulfonic acid?
1-ethyl-3-methyl-2H-imidazole;quinoline;trifluoromethanesulfonic acid has a molecular weight of 391.42 g/mol, XLogP of 3.31, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methyl-2H-imidazole;quinoline;trifluoromethanesulfonic acid is sourced from PubChem (CID 175311505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).