2-(4-fluorophenyl)-3,5-dimethyl-4-oxido-6-(4-propoxyphenyl)pyrazin-1-ium 1-oxide

C21H21FN2O3 — CID 2989625

IUPAC2-(4-fluorophenyl)-3,5-dimethyl-4-oxido-6-(4-propoxyphenyl)pyrazin-1-ium 1-oxide
SMILESCCCOc1ccc(-c2c(C)n([O-])c(C)c(-c3ccc(F)cc3)[n+]2=O)cc1
InChIInChI=1S/C21H21FN2O3/c1-4-13-27-19-11-7-17(8-12-19)21-15(3)23(25)14(2)20(24(21)26)16-5-9-18(22)10-6-16/h5-12H,4,13H2,1-3H3
InChIKeyLKBAZLDMDWJBMG-UHFFFAOYSA-N
MW368.41 g/mol
LogP4.63
Rot. Bonds5

About 2-(4-fluorophenyl)-3,5-dimethyl-4-oxido-6-(4-propoxyphenyl)pyrazin-1-ium 1-oxide

2-(4-fluorophenyl)-3,5-dimethyl-4-oxido-6-(4-propoxyphenyl)pyrazin-1-ium 1-oxide (PubChem CID 2989625) has the molecular formula C21H21FN2O3 and a molecular weight of 368.41 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-3,5-dimethyl-4-oxido-6-(4-propoxyphenyl)pyrazin-1-ium 1-oxide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-3,5-dimethyl-4-oxido-6-(4-propoxyphenyl)pyrazin-1-ium 1-oxide
PubChem CID2989625
Molecular FormulaC21H21FN2O3
Molecular Weight368.41 g/mol
Exact Mass368.15
IUPAC Name2-(4-fluorophenyl)-3,5-dimethyl-4-oxido-6-(4-propoxyphenyl)pyrazin-1-ium 1-oxide
SMILESCCCOc1ccc(-c2c(C)n([O-])c(C)c(-c3ccc(F)cc3)[n+]2=O)cc1
InChIInChI=1S/C21H21FN2O3/c1-4-13-27-19-11-7-17(8-12-19)21-15(3)23(25)14(2)20(24(21)26)16-5-9-18(22)10-6-16/h5-12H,4,13H2,1-3H3
InChIKeyLKBAZLDMDWJBMG-UHFFFAOYSA-N
XLogP4.63
TPSA60.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-3,5-dimethyl-4-oxido-6-(4-propoxyphenyl)pyrazin-1-ium 1-oxide?
The IUPAC name of 2-(4-fluorophenyl)-3,5-dimethyl-4-oxido-6-(4-propoxyphenyl)pyrazin-1-ium 1-oxide (CID 2989625) is 2-(4-fluorophenyl)-3,5-dimethyl-4-oxido-6-(4-propoxyphenyl)pyrazin-1-ium 1-oxide.
What is the SMILES notation for 2-(4-fluorophenyl)-3,5-dimethyl-4-oxido-6-(4-propoxyphenyl)pyrazin-1-ium 1-oxide?
The canonical SMILES for 2-(4-fluorophenyl)-3,5-dimethyl-4-oxido-6-(4-propoxyphenyl)pyrazin-1-ium 1-oxide is CCCOc1ccc(-c2c(C)n([O-])c(C)c(-c3ccc(F)cc3)[n+]2=O)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-3,5-dimethyl-4-oxido-6-(4-propoxyphenyl)pyrazin-1-ium 1-oxide?
The InChIKey is LKBAZLDMDWJBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O3/c1-4-13-27-19-11-7-17(8-12-19)21-15(3)23(25)14(2)20(24(21)26)16-5-9-18(22)10-6-16/h5-12H,4,13H2,1-3H3.
What are the key properties of 2-(4-fluorophenyl)-3,5-dimethyl-4-oxido-6-(4-propoxyphenyl)pyrazin-1-ium 1-oxide?
2-(4-fluorophenyl)-3,5-dimethyl-4-oxido-6-(4-propoxyphenyl)pyrazin-1-ium 1-oxide has a molecular weight of 368.41 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-3,5-dimethyl-4-oxido-6-(4-propoxyphenyl)pyrazin-1-ium 1-oxide is sourced from PubChem (CID 2989625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).