2,6-bis(4-fluorophenyl)-3,5-dimethyl-4-oxidopyrazin-1-ium 1-oxide

C18H14F2N2O2 — CID 2986801

IUPAC2,6-bis(4-fluorophenyl)-3,5-dimethyl-4-oxidopyrazin-1-ium 1-oxide
SMILESCc1c(-c2ccc(F)cc2)[n+](=O)c(-c2ccc(F)cc2)c(C)n1[O-]
InChIInChI=1S/C18H14F2N2O2/c1-11-17(13-3-7-15(19)8-4-13)22(24)18(12(2)21(11)23)14-5-9-16(20)10-6-14/h3-10H,1-2H3
InChIKeyJCOYGHMRHZJDCJ-UHFFFAOYSA-N
MW328.32 g/mol
LogP3.98
Rot. Bonds2

About 2,6-bis(4-fluorophenyl)-3,5-dimethyl-4-oxidopyrazin-1-ium 1-oxide

2,6-bis(4-fluorophenyl)-3,5-dimethyl-4-oxidopyrazin-1-ium 1-oxide (PubChem CID 2986801) has the molecular formula C18H14F2N2O2 and a molecular weight of 328.32 g/mol. Its IUPAC name is 2,6-bis(4-fluorophenyl)-3,5-dimethyl-4-oxidopyrazin-1-ium 1-oxide.

Molecular Properties

Compound Name2,6-bis(4-fluorophenyl)-3,5-dimethyl-4-oxidopyrazin-1-ium 1-oxide
PubChem CID2986801
Molecular FormulaC18H14F2N2O2
Molecular Weight328.32 g/mol
Exact Mass328.10
IUPAC Name2,6-bis(4-fluorophenyl)-3,5-dimethyl-4-oxidopyrazin-1-ium 1-oxide
SMILESCc1c(-c2ccc(F)cc2)[n+](=O)c(-c2ccc(F)cc2)c(C)n1[O-]
InChIInChI=1S/C18H14F2N2O2/c1-11-17(13-3-7-15(19)8-4-13)22(24)18(12(2)21(11)23)14-5-9-16(20)10-6-14/h3-10H,1-2H3
InChIKeyJCOYGHMRHZJDCJ-UHFFFAOYSA-N
XLogP3.98
TPSA50.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2,6-bis(4-fluorophenyl)-3,5-dimethyl-4-oxidopyrazin-1-ium 1-oxide?
The IUPAC name of 2,6-bis(4-fluorophenyl)-3,5-dimethyl-4-oxidopyrazin-1-ium 1-oxide (CID 2986801) is 2,6-bis(4-fluorophenyl)-3,5-dimethyl-4-oxidopyrazin-1-ium 1-oxide.
What is the SMILES notation for 2,6-bis(4-fluorophenyl)-3,5-dimethyl-4-oxidopyrazin-1-ium 1-oxide?
The canonical SMILES for 2,6-bis(4-fluorophenyl)-3,5-dimethyl-4-oxidopyrazin-1-ium 1-oxide is Cc1c(-c2ccc(F)cc2)[n+](=O)c(-c2ccc(F)cc2)c(C)n1[O-].
What is the InChIKey of 2,6-bis(4-fluorophenyl)-3,5-dimethyl-4-oxidopyrazin-1-ium 1-oxide?
The InChIKey is JCOYGHMRHZJDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N2O2/c1-11-17(13-3-7-15(19)8-4-13)22(24)18(12(2)21(11)23)14-5-9-16(20)10-6-14/h3-10H,1-2H3.
What are the key properties of 2,6-bis(4-fluorophenyl)-3,5-dimethyl-4-oxidopyrazin-1-ium 1-oxide?
2,6-bis(4-fluorophenyl)-3,5-dimethyl-4-oxidopyrazin-1-ium 1-oxide has a molecular weight of 328.32 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(4-fluorophenyl)-3,5-dimethyl-4-oxidopyrazin-1-ium 1-oxide is sourced from PubChem (CID 2986801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).