2,5-dichloro-1-oxido-3,6-dipropylpyrazin-1-ium

C10H14Cl2N2O — CID 12730789

IUPAC2,5-dichloro-1-oxido-3,6-dipropylpyrazin-1-ium
SMILESCCCc1nc(Cl)c(CCC)[n+]([O-])c1Cl
InChIInChI=1S/C10H14Cl2N2O/c1-3-5-7-10(12)14(15)8(6-4-2)9(11)13-7/h3-6H2,1-2H3
InChIKeyJEJXQPZEEDXYQB-UHFFFAOYSA-N
MW249.14 g/mol
LogP2.93
Rot. Bonds4

About 2,5-dichloro-1-oxido-3,6-dipropylpyrazin-1-ium

2,5-dichloro-1-oxido-3,6-dipropylpyrazin-1-ium (PubChem CID 12730789) has the molecular formula C10H14Cl2N2O and a molecular weight of 249.14 g/mol. Its IUPAC name is 2,5-dichloro-1-oxido-3,6-dipropylpyrazin-1-ium.

Molecular Properties

Compound Name2,5-dichloro-1-oxido-3,6-dipropylpyrazin-1-ium
PubChem CID12730789
Molecular FormulaC10H14Cl2N2O
Molecular Weight249.14 g/mol
Exact Mass248.05
IUPAC Name2,5-dichloro-1-oxido-3,6-dipropylpyrazin-1-ium
SMILESCCCc1nc(Cl)c(CCC)[n+]([O-])c1Cl
InChIInChI=1S/C10H14Cl2N2O/c1-3-5-7-10(12)14(15)8(6-4-2)9(11)13-7/h3-6H2,1-2H3
InChIKeyJEJXQPZEEDXYQB-UHFFFAOYSA-N
XLogP2.93
TPSA39.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.14
LogP ≤ 52.93
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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Related Compounds

2,5-Dichloro-3,6-bis(2-methylpropyl)pyrazine
CID 12429638
2,5-bis[(2S)-butan-2-yl]-3,6-dichloropyrazine
CID 134965891
2,5-Dichloro-3,6-dipropylpyrazine
CID 12429636
2,5-Di(butan-2-yl)-3,6-dichloropyrazine
CID 13554885
2,5-Dichloro-3,6-diethylpyrazine
CID 12548145
2,5-bis[(2S)-butan-2-yl]-3,6-dichloro-1-oxidopyrazin-1-ium
CID 71698197
2,5-Dichloro-3,6-diethyl-1-oxidopyrazin-1-ium
CID 12565989
2,5-Dichloro-3-(2-methylpropyl)-6-propan-2-ylpyrazine
CID 12722501
2,5-Dichloro-3,6-bis(2-methylpropyl)-1-oxidopyrazin-1-ium
CID 12722509
2,5-Dichloro-1-oxido-3,6-di(propan-2-yl)pyrazin-1-ium
CID 12722510
2,5-Dibutyl-3,6-dichloropyrazine
CID 13143722
2,5-Di(butan-2-yl)-3,6-dichloro-1-oxidopyrazin-1-ium
CID 13554886

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-1-oxido-3,6-dipropylpyrazin-1-ium?
The IUPAC name of 2,5-dichloro-1-oxido-3,6-dipropylpyrazin-1-ium (CID 12730789) is 2,5-dichloro-1-oxido-3,6-dipropylpyrazin-1-ium.
What is the SMILES notation for 2,5-dichloro-1-oxido-3,6-dipropylpyrazin-1-ium?
The canonical SMILES for 2,5-dichloro-1-oxido-3,6-dipropylpyrazin-1-ium is CCCc1nc(Cl)c(CCC)[n+]([O-])c1Cl.
What is the InChIKey of 2,5-dichloro-1-oxido-3,6-dipropylpyrazin-1-ium?
The InChIKey is JEJXQPZEEDXYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14Cl2N2O/c1-3-5-7-10(12)14(15)8(6-4-2)9(11)13-7/h3-6H2,1-2H3.
What are the key properties of 2,5-dichloro-1-oxido-3,6-dipropylpyrazin-1-ium?
2,5-dichloro-1-oxido-3,6-dipropylpyrazin-1-ium has a molecular weight of 249.14 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-1-oxido-3,6-dipropylpyrazin-1-ium is sourced from PubChem (CID 12730789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).