3-chloro-2,5-dimethyl-6-(3-methylbutyl)-1-oxidopyrazin-1-ium

C11H17ClN2O — CID 10585475

IUPAC3-chloro-2,5-dimethyl-6-(3-methylbutyl)-1-oxidopyrazin-1-ium
SMILESCc1nc(Cl)c(C)[n+]([O-])c1CCC(C)C
InChIInChI=1S/C11H17ClN2O/c1-7(2)5-6-10-8(3)13-11(12)9(4)14(10)15/h7H,5-6H2,1-4H3
InChIKeyGDIMWNHCPIUQLE-UHFFFAOYSA-N
MW228.72 g/mol
LogP2.57
Rot. Bonds3

About 3-chloro-2,5-dimethyl-6-(3-methylbutyl)-1-oxidopyrazin-1-ium

3-chloro-2,5-dimethyl-6-(3-methylbutyl)-1-oxidopyrazin-1-ium (PubChem CID 10585475) has the molecular formula C11H17ClN2O and a molecular weight of 228.72 g/mol. Its IUPAC name is 3-chloro-2,5-dimethyl-6-(3-methylbutyl)-1-oxidopyrazin-1-ium.

Molecular Properties

Compound Name3-chloro-2,5-dimethyl-6-(3-methylbutyl)-1-oxidopyrazin-1-ium
PubChem CID10585475
Molecular FormulaC11H17ClN2O
Molecular Weight228.72 g/mol
Exact Mass228.10
IUPAC Name3-chloro-2,5-dimethyl-6-(3-methylbutyl)-1-oxidopyrazin-1-ium
SMILESCc1nc(Cl)c(C)[n+]([O-])c1CCC(C)C
InChIInChI=1S/C11H17ClN2O/c1-7(2)5-6-10-8(3)13-11(12)9(4)14(10)15/h7H,5-6H2,1-4H3
InChIKeyGDIMWNHCPIUQLE-UHFFFAOYSA-N
XLogP2.57
TPSA39.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.72
LogP ≤ 52.57
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

2,3,5-Trimethyl-6-isopentylpyrazine
CID 517762
2,5-bis[(2S)-butan-2-yl]-3,6-dichloro-1-oxidopyrazin-1-ium
CID 71698197
2-Chloro-3,6-dimethyl-5-pentylpyrazine
CID 87836959
2-Chloro-5,6-diethyl-3-(2-methylpropyl)pyrazine
CID 178601975
2-Methyl-5-(2-methylpropyl)-3,6-di(propan-2-yl)pyrazine
CID 10489901
2-Ethyl-5-methyl-3,6-bis(2-methylpropyl)pyrazine
CID 10681224
2-Chloro-3,6-dimethyl-5-(3-methylbutyl)pyrazine
CID 10703786
2,5-Dichloro-3,6-bis(2-methylpropyl)-1-oxidopyrazin-1-ium
CID 12722509
2,5-Di(butan-2-yl)-3,6-dichloro-1-oxidopyrazin-1-ium
CID 13554886

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,5-dimethyl-6-(3-methylbutyl)-1-oxidopyrazin-1-ium?
The IUPAC name of 3-chloro-2,5-dimethyl-6-(3-methylbutyl)-1-oxidopyrazin-1-ium (CID 10585475) is 3-chloro-2,5-dimethyl-6-(3-methylbutyl)-1-oxidopyrazin-1-ium.
What is the SMILES notation for 3-chloro-2,5-dimethyl-6-(3-methylbutyl)-1-oxidopyrazin-1-ium?
The canonical SMILES for 3-chloro-2,5-dimethyl-6-(3-methylbutyl)-1-oxidopyrazin-1-ium is Cc1nc(Cl)c(C)[n+]([O-])c1CCC(C)C.
What is the InChIKey of 3-chloro-2,5-dimethyl-6-(3-methylbutyl)-1-oxidopyrazin-1-ium?
The InChIKey is GDIMWNHCPIUQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2O/c1-7(2)5-6-10-8(3)13-11(12)9(4)14(10)15/h7H,5-6H2,1-4H3.
What are the key properties of 3-chloro-2,5-dimethyl-6-(3-methylbutyl)-1-oxidopyrazin-1-ium?
3-chloro-2,5-dimethyl-6-(3-methylbutyl)-1-oxidopyrazin-1-ium has a molecular weight of 228.72 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,5-dimethyl-6-(3-methylbutyl)-1-oxidopyrazin-1-ium is sourced from PubChem (CID 10585475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).