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

C11H21N2+ — CID 68981296

IUPAC1-hexyl-4-methyl-2H-pyrazin-4-ium
SMILESCCCCCCN1C=C[N+](C)=CC1
InChIInChI=1S/C11H21N2/c1-3-4-5-6-7-13-10-8-12(2)9-11-13/h8-10H,3-7,11H2,1-2H3/q+1
InChIKeyKAFHTOWMWIQLJB-UHFFFAOYSA-N
MW181.30 g/mol
LogP2.07
Rot. Bonds5

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

1-hexyl-4-methyl-2H-pyrazin-4-ium (PubChem CID 68981296) has the molecular formula C11H21N2+ and a molecular weight of 181.30 g/mol. Its IUPAC name is 1-hexyl-4-methyl-2H-pyrazin-4-ium.

Molecular Properties

Compound Name1-hexyl-4-methyl-2H-pyrazin-4-ium
PubChem CID68981296
Molecular FormulaC11H21N2+
Molecular Weight181.30 g/mol
Exact Mass181.17
IUPAC Name1-hexyl-4-methyl-2H-pyrazin-4-ium
SMILESCCCCCCN1C=C[N+](C)=CC1
InChIInChI=1S/C11H21N2/c1-3-4-5-6-7-13-10-8-12(2)9-11-13/h8-10H,3-7,11H2,1-2H3/q+1
InChIKeyKAFHTOWMWIQLJB-UHFFFAOYSA-N
XLogP2.07
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.30
LogP ≤ 52.07
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 1-hexyl-4-methyl-2H-pyrazin-4-ium?
The IUPAC name of 1-hexyl-4-methyl-2H-pyrazin-4-ium (CID 68981296) is 1-hexyl-4-methyl-2H-pyrazin-4-ium.
What is the SMILES notation for 1-hexyl-4-methyl-2H-pyrazin-4-ium?
The canonical SMILES for 1-hexyl-4-methyl-2H-pyrazin-4-ium is CCCCCCN1C=C[N+](C)=CC1.
What is the InChIKey of 1-hexyl-4-methyl-2H-pyrazin-4-ium?
The InChIKey is KAFHTOWMWIQLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N2/c1-3-4-5-6-7-13-10-8-12(2)9-11-13/h8-10H,3-7,11H2,1-2H3/q+1.
What are the key properties of 1-hexyl-4-methyl-2H-pyrazin-4-ium?
1-hexyl-4-methyl-2H-pyrazin-4-ium has a molecular weight of 181.30 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-4-methyl-2H-pyrazin-4-ium is sourced from PubChem (CID 68981296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).