2,5-dichloro-3,6-bis(2-methylpropyl)-1-oxidopyrazin-1-ium

C12H18Cl2N2O — CID 12722509

IUPAC2,5-dichloro-3,6-bis(2-methylpropyl)-1-oxidopyrazin-1-ium
SMILESCC(C)Cc1nc(Cl)c(CC(C)C)[n+]([O-])c1Cl
InChIInChI=1S/C12H18Cl2N2O/c1-7(2)5-9-12(14)16(17)10(6-8(3)4)11(13)15-9/h7-8H,5-6H2,1-4H3
InChIKeyYMLOXZWNMPXJSQ-UHFFFAOYSA-N
MW277.19 g/mol
LogP3.42
Rot. Bonds4

About 2,5-dichloro-3,6-bis(2-methylpropyl)-1-oxidopyrazin-1-ium

2,5-dichloro-3,6-bis(2-methylpropyl)-1-oxidopyrazin-1-ium (PubChem CID 12722509) has the molecular formula C12H18Cl2N2O and a molecular weight of 277.19 g/mol. Its IUPAC name is 2,5-dichloro-3,6-bis(2-methylpropyl)-1-oxidopyrazin-1-ium.

Molecular Properties

Compound Name2,5-dichloro-3,6-bis(2-methylpropyl)-1-oxidopyrazin-1-ium
PubChem CID12722509
Molecular FormulaC12H18Cl2N2O
Molecular Weight277.19 g/mol
Exact Mass276.08
IUPAC Name2,5-dichloro-3,6-bis(2-methylpropyl)-1-oxidopyrazin-1-ium
SMILESCC(C)Cc1nc(Cl)c(CC(C)C)[n+]([O-])c1Cl
InChIInChI=1S/C12H18Cl2N2O/c1-7(2)5-9-12(14)16(17)10(6-8(3)4)11(13)15-9/h7-8H,5-6H2,1-4H3
InChIKeyYMLOXZWNMPXJSQ-UHFFFAOYSA-N
XLogP3.42
TPSA39.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.19
LogP ≤ 53.42
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 2,5-dichloro-3,6-bis(2-methylpropyl)-1-oxidopyrazin-1-ium?
The IUPAC name of 2,5-dichloro-3,6-bis(2-methylpropyl)-1-oxidopyrazin-1-ium (CID 12722509) is 2,5-dichloro-3,6-bis(2-methylpropyl)-1-oxidopyrazin-1-ium.
What is the SMILES notation for 2,5-dichloro-3,6-bis(2-methylpropyl)-1-oxidopyrazin-1-ium?
The canonical SMILES for 2,5-dichloro-3,6-bis(2-methylpropyl)-1-oxidopyrazin-1-ium is CC(C)Cc1nc(Cl)c(CC(C)C)[n+]([O-])c1Cl.
What is the InChIKey of 2,5-dichloro-3,6-bis(2-methylpropyl)-1-oxidopyrazin-1-ium?
The InChIKey is YMLOXZWNMPXJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18Cl2N2O/c1-7(2)5-9-12(14)16(17)10(6-8(3)4)11(13)15-9/h7-8H,5-6H2,1-4H3.
What are the key properties of 2,5-dichloro-3,6-bis(2-methylpropyl)-1-oxidopyrazin-1-ium?
2,5-dichloro-3,6-bis(2-methylpropyl)-1-oxidopyrazin-1-ium has a molecular weight of 277.19 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-3,6-bis(2-methylpropyl)-1-oxidopyrazin-1-ium is sourced from PubChem (CID 12722509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).