1-ethyl-6-fluoro-4-methylquinolin-1-ium

C12H13FN+ — CID 3597361

IUPAC1-ethyl-6-fluoro-4-methylquinolin-1-ium
SMILESCC[n+]1ccc(C)c2cc(F)ccc21
InChIInChI=1S/C12H13FN/c1-3-14-7-6-9(2)11-8-10(13)4-5-12(11)14/h4-8H,3H2,1-2H3/q+1
InChIKeyBMYINICQZZELQT-UHFFFAOYSA-N
MW190.24 g/mol
LogP2.59
Rot. Bonds1

About 1-ethyl-6-fluoro-4-methylquinolin-1-ium

1-ethyl-6-fluoro-4-methylquinolin-1-ium (PubChem CID 3597361) has the molecular formula C12H13FN+ and a molecular weight of 190.24 g/mol. Its IUPAC name is 1-ethyl-6-fluoro-4-methylquinolin-1-ium.

Molecular Properties

Compound Name1-ethyl-6-fluoro-4-methylquinolin-1-ium
PubChem CID3597361
Molecular FormulaC12H13FN+
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Name1-ethyl-6-fluoro-4-methylquinolin-1-ium
SMILESCC[n+]1ccc(C)c2cc(F)ccc21
InChIInChI=1S/C12H13FN/c1-3-14-7-6-9(2)11-8-10(13)4-5-12(11)14/h4-8H,3H2,1-2H3/q+1
InChIKeyBMYINICQZZELQT-UHFFFAOYSA-N
XLogP2.59
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-fluoro-4-methylquinolin-1-ium?
The IUPAC name of 1-ethyl-6-fluoro-4-methylquinolin-1-ium (CID 3597361) is 1-ethyl-6-fluoro-4-methylquinolin-1-ium.
What is the SMILES notation for 1-ethyl-6-fluoro-4-methylquinolin-1-ium?
The canonical SMILES for 1-ethyl-6-fluoro-4-methylquinolin-1-ium is CC[n+]1ccc(C)c2cc(F)ccc21.
What is the InChIKey of 1-ethyl-6-fluoro-4-methylquinolin-1-ium?
The InChIKey is BMYINICQZZELQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN/c1-3-14-7-6-9(2)11-8-10(13)4-5-12(11)14/h4-8H,3H2,1-2H3/q+1.
What are the key properties of 1-ethyl-6-fluoro-4-methylquinolin-1-ium?
1-ethyl-6-fluoro-4-methylquinolin-1-ium has a molecular weight of 190.24 g/mol, XLogP of 2.59, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-fluoro-4-methylquinolin-1-ium is sourced from PubChem (CID 3597361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).