4-methyl-1-octyl-2H-pyrazin-4-ium

C13H25N2+ — CID 68982786

IUPAC4-methyl-1-octyl-2H-pyrazin-4-ium
SMILESCCCCCCCCN1C=C[N+](C)=CC1
InChIInChI=1S/C13H25N2/c1-3-4-5-6-7-8-9-15-12-10-14(2)11-13-15/h10-12H,3-9,13H2,1-2H3/q+1
InChIKeyOMSMVMWKSWUCCH-UHFFFAOYSA-N
MW209.36 g/mol
LogP2.85
Rot. Bonds7

About 4-methyl-1-octyl-2H-pyrazin-4-ium

4-methyl-1-octyl-2H-pyrazin-4-ium (PubChem CID 68982786) has the molecular formula C13H25N2+ and a molecular weight of 209.36 g/mol. Its IUPAC name is 4-methyl-1-octyl-2H-pyrazin-4-ium.

Molecular Properties

Compound Name4-methyl-1-octyl-2H-pyrazin-4-ium
PubChem CID68982786
Molecular FormulaC13H25N2+
Molecular Weight209.36 g/mol
Exact Mass209.20
IUPAC Name4-methyl-1-octyl-2H-pyrazin-4-ium
SMILESCCCCCCCCN1C=C[N+](C)=CC1
InChIInChI=1S/C13H25N2/c1-3-4-5-6-7-8-9-15-12-10-14(2)11-13-15/h10-12H,3-9,13H2,1-2H3/q+1
InChIKeyOMSMVMWKSWUCCH-UHFFFAOYSA-N
XLogP2.85
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.36
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-octyl-2H-pyrazin-4-ium?
The IUPAC name of 4-methyl-1-octyl-2H-pyrazin-4-ium (CID 68982786) is 4-methyl-1-octyl-2H-pyrazin-4-ium.
What is the SMILES notation for 4-methyl-1-octyl-2H-pyrazin-4-ium?
The canonical SMILES for 4-methyl-1-octyl-2H-pyrazin-4-ium is CCCCCCCCN1C=C[N+](C)=CC1.
What is the InChIKey of 4-methyl-1-octyl-2H-pyrazin-4-ium?
The InChIKey is OMSMVMWKSWUCCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N2/c1-3-4-5-6-7-8-9-15-12-10-14(2)11-13-15/h10-12H,3-9,13H2,1-2H3/q+1.
What are the key properties of 4-methyl-1-octyl-2H-pyrazin-4-ium?
4-methyl-1-octyl-2H-pyrazin-4-ium has a molecular weight of 209.36 g/mol, XLogP of 2.85, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-octyl-2H-pyrazin-4-ium is sourced from PubChem (CID 68982786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).