1-ethyl-8-fluoro-4-methylquinolin-1-ium;4-methylbenzenesulfonate

C19H20FNO3S — CID 161348124

IUPAC1-ethyl-8-fluoro-4-methylquinolin-1-ium;4-methylbenzenesulfonate
SMILESCC[n+]1ccc(C)c2cccc(F)c21.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C12H13FN.C7H8O3S/c1-3-14-8-7-9(2)10-5-4-6-11(13)12(10)14;1-6-2-4-7(5-3-6)11(8,9)10/h4-8H,3H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyVNOPYGSZUMXSCZ-UHFFFAOYSA-M
MW361.44 g/mol
LogP3.49
Rot. Bonds2

About 1-ethyl-8-fluoro-4-methylquinolin-1-ium;4-methylbenzenesulfonate

1-ethyl-8-fluoro-4-methylquinolin-1-ium;4-methylbenzenesulfonate (PubChem CID 161348124) has the molecular formula C19H20FNO3S and a molecular weight of 361.44 g/mol. Its IUPAC name is 1-ethyl-8-fluoro-4-methylquinolin-1-ium;4-methylbenzenesulfonate.

Molecular Properties

Compound Name1-ethyl-8-fluoro-4-methylquinolin-1-ium;4-methylbenzenesulfonate
PubChem CID161348124
Molecular FormulaC19H20FNO3S
Molecular Weight361.44 g/mol
Exact Mass361.11
IUPAC Name1-ethyl-8-fluoro-4-methylquinolin-1-ium;4-methylbenzenesulfonate
SMILESCC[n+]1ccc(C)c2cccc(F)c21.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C12H13FN.C7H8O3S/c1-3-14-8-7-9(2)10-5-4-6-11(13)12(10)14;1-6-2-4-7(5-3-6)11(8,9)10/h4-8H,3H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyVNOPYGSZUMXSCZ-UHFFFAOYSA-M
XLogP3.49
TPSA61.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-8-fluoro-4-methylquinolin-1-ium;4-methylbenzenesulfonate?
The IUPAC name of 1-ethyl-8-fluoro-4-methylquinolin-1-ium;4-methylbenzenesulfonate (CID 161348124) is 1-ethyl-8-fluoro-4-methylquinolin-1-ium;4-methylbenzenesulfonate.
What is the SMILES notation for 1-ethyl-8-fluoro-4-methylquinolin-1-ium;4-methylbenzenesulfonate?
The canonical SMILES for 1-ethyl-8-fluoro-4-methylquinolin-1-ium;4-methylbenzenesulfonate is CC[n+]1ccc(C)c2cccc(F)c21.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 1-ethyl-8-fluoro-4-methylquinolin-1-ium;4-methylbenzenesulfonate?
The InChIKey is VNOPYGSZUMXSCZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H13FN.C7H8O3S/c1-3-14-8-7-9(2)10-5-4-6-11(13)12(10)14;1-6-2-4-7(5-3-6)11(8,9)10/h4-8H,3H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 1-ethyl-8-fluoro-4-methylquinolin-1-ium;4-methylbenzenesulfonate?
1-ethyl-8-fluoro-4-methylquinolin-1-ium;4-methylbenzenesulfonate has a molecular weight of 361.44 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-8-fluoro-4-methylquinolin-1-ium;4-methylbenzenesulfonate is sourced from PubChem (CID 161348124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).