3,5-diethyl-2,6-dimethyl-1-oxidopyrazin-1-ium

C10H16N2O — CID 125489210

IUPAC3,5-diethyl-2,6-dimethyl-1-oxidopyrazin-1-ium
SMILESCCc1nc(CC)c(C)[n+]([O-])c1C
InChIInChI=1S/C10H16N2O/c1-5-9-7(3)12(13)8(4)10(6-2)11-9/h5-6H2,1-4H3
InChIKeyNOVAVGFNXGOSLV-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.46
Rot. Bonds2

About 3,5-diethyl-2,6-dimethyl-1-oxidopyrazin-1-ium

3,5-diethyl-2,6-dimethyl-1-oxidopyrazin-1-ium (PubChem CID 125489210) has the molecular formula C10H16N2O and a molecular weight of 180.25 g/mol. Its IUPAC name is 3,5-diethyl-2,6-dimethyl-1-oxidopyrazin-1-ium.

Molecular Properties

Compound Name3,5-diethyl-2,6-dimethyl-1-oxidopyrazin-1-ium
PubChem CID125489210
Molecular FormulaC10H16N2O
Molecular Weight180.25 g/mol
Exact Mass180.13
IUPAC Name3,5-diethyl-2,6-dimethyl-1-oxidopyrazin-1-ium
SMILESCCc1nc(CC)c(C)[n+]([O-])c1C
InChIInChI=1S/C10H16N2O/c1-5-9-7(3)12(13)8(4)10(6-2)11-9/h5-6H2,1-4H3
InChIKeyNOVAVGFNXGOSLV-UHFFFAOYSA-N
XLogP1.46
TPSA39.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3,5-diethyl-2,6-dimethyl-1-oxidopyrazin-1-ium?
The IUPAC name of 3,5-diethyl-2,6-dimethyl-1-oxidopyrazin-1-ium (CID 125489210) is 3,5-diethyl-2,6-dimethyl-1-oxidopyrazin-1-ium.
What is the SMILES notation for 3,5-diethyl-2,6-dimethyl-1-oxidopyrazin-1-ium?
The canonical SMILES for 3,5-diethyl-2,6-dimethyl-1-oxidopyrazin-1-ium is CCc1nc(CC)c(C)[n+]([O-])c1C.
What is the InChIKey of 3,5-diethyl-2,6-dimethyl-1-oxidopyrazin-1-ium?
The InChIKey is NOVAVGFNXGOSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O/c1-5-9-7(3)12(13)8(4)10(6-2)11-9/h5-6H2,1-4H3.
What are the key properties of 3,5-diethyl-2,6-dimethyl-1-oxidopyrazin-1-ium?
3,5-diethyl-2,6-dimethyl-1-oxidopyrazin-1-ium has a molecular weight of 180.25 g/mol, XLogP of 1.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diethyl-2,6-dimethyl-1-oxidopyrazin-1-ium is sourced from PubChem (CID 125489210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).