4-chloro-1-methyl-7-(trifluoromethyl)quinolin-1-ium;methyl sulfate

C12H11ClF3NO4S — CID 22138374

IUPAC4-chloro-1-methyl-7-(trifluoromethyl)quinolin-1-ium;methyl sulfate
SMILESCOS(=O)(=O)[O-].C[n+]1ccc(Cl)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C11H8ClF3N.CH4O4S/c1-16-5-4-9(12)8-3-2-7(6-10(8)16)11(13,14)15;1-5-6(2,3)4/h2-6H,1H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyJJIQATSTEAMUBI-UHFFFAOYSA-M
MW357.74 g/mol
LogP2.43
Rot. Bonds1

About 4-chloro-1-methyl-7-(trifluoromethyl)quinolin-1-ium;methyl sulfate

4-chloro-1-methyl-7-(trifluoromethyl)quinolin-1-ium;methyl sulfate (PubChem CID 22138374) has the molecular formula C12H11ClF3NO4S and a molecular weight of 357.74 g/mol. Its IUPAC name is 4-chloro-1-methyl-7-(trifluoromethyl)quinolin-1-ium;methyl sulfate.

Molecular Properties

Compound Name4-chloro-1-methyl-7-(trifluoromethyl)quinolin-1-ium;methyl sulfate
PubChem CID22138374
Molecular FormulaC12H11ClF3NO4S
Molecular Weight357.74 g/mol
Exact Mass357.00
IUPAC Name4-chloro-1-methyl-7-(trifluoromethyl)quinolin-1-ium;methyl sulfate
SMILESCOS(=O)(=O)[O-].C[n+]1ccc(Cl)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C11H8ClF3N.CH4O4S/c1-16-5-4-9(12)8-3-2-7(6-10(8)16)11(13,14)15;1-5-6(2,3)4/h2-6H,1H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyJJIQATSTEAMUBI-UHFFFAOYSA-M
XLogP2.43
TPSA70.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.74
LogP ≤ 52.43
H-Bond Donors ≤ 50
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': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-methyl-7-(trifluoromethyl)quinolin-1-ium;methyl sulfate?
The IUPAC name of 4-chloro-1-methyl-7-(trifluoromethyl)quinolin-1-ium;methyl sulfate (CID 22138374) is 4-chloro-1-methyl-7-(trifluoromethyl)quinolin-1-ium;methyl sulfate.
What is the SMILES notation for 4-chloro-1-methyl-7-(trifluoromethyl)quinolin-1-ium;methyl sulfate?
The canonical SMILES for 4-chloro-1-methyl-7-(trifluoromethyl)quinolin-1-ium;methyl sulfate is COS(=O)(=O)[O-].C[n+]1ccc(Cl)c2ccc(C(F)(F)F)cc21.
What is the InChIKey of 4-chloro-1-methyl-7-(trifluoromethyl)quinolin-1-ium;methyl sulfate?
The InChIKey is JJIQATSTEAMUBI-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H8ClF3N.CH4O4S/c1-16-5-4-9(12)8-3-2-7(6-10(8)16)11(13,14)15;1-5-6(2,3)4/h2-6H,1H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of 4-chloro-1-methyl-7-(trifluoromethyl)quinolin-1-ium;methyl sulfate?
4-chloro-1-methyl-7-(trifluoromethyl)quinolin-1-ium;methyl sulfate has a molecular weight of 357.74 g/mol, XLogP of 2.43, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-methyl-7-(trifluoromethyl)quinolin-1-ium;methyl sulfate is sourced from PubChem (CID 22138374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).