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

C14H27N2+ — CID 68980793

IUPAC4-ethyl-1-octyl-2H-pyrazin-4-ium
SMILESCCCCCCCCN1C=C[N+](CC)=CC1
InChIInChI=1S/C14H27N2/c1-3-5-6-7-8-9-10-16-13-11-15(4-2)12-14-16/h11-13H,3-10,14H2,1-2H3/q+1
InChIKeyGDZKKTVUDRNRBV-UHFFFAOYSA-N
MW223.38 g/mol
LogP3.24
Rot. Bonds8

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

4-ethyl-1-octyl-2H-pyrazin-4-ium (PubChem CID 68980793) has the molecular formula C14H27N2+ and a molecular weight of 223.38 g/mol. Its IUPAC name is 4-ethyl-1-octyl-2H-pyrazin-4-ium.

Molecular Properties

Compound Name4-ethyl-1-octyl-2H-pyrazin-4-ium
PubChem CID68980793
Molecular FormulaC14H27N2+
Molecular Weight223.38 g/mol
Exact Mass223.22
IUPAC Name4-ethyl-1-octyl-2H-pyrazin-4-ium
SMILESCCCCCCCCN1C=C[N+](CC)=CC1
InChIInChI=1S/C14H27N2/c1-3-5-6-7-8-9-10-16-13-11-15(4-2)12-14-16/h11-13H,3-10,14H2,1-2H3/q+1
InChIKeyGDZKKTVUDRNRBV-UHFFFAOYSA-N
XLogP3.24
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.38
LogP ≤ 53.24
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-ethyl-1-octyl-2H-pyrazin-4-ium?
The IUPAC name of 4-ethyl-1-octyl-2H-pyrazin-4-ium (CID 68980793) is 4-ethyl-1-octyl-2H-pyrazin-4-ium.
What is the SMILES notation for 4-ethyl-1-octyl-2H-pyrazin-4-ium?
The canonical SMILES for 4-ethyl-1-octyl-2H-pyrazin-4-ium is CCCCCCCCN1C=C[N+](CC)=CC1.
What is the InChIKey of 4-ethyl-1-octyl-2H-pyrazin-4-ium?
The InChIKey is GDZKKTVUDRNRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N2/c1-3-5-6-7-8-9-10-16-13-11-15(4-2)12-14-16/h11-13H,3-10,14H2,1-2H3/q+1.
What are the key properties of 4-ethyl-1-octyl-2H-pyrazin-4-ium?
4-ethyl-1-octyl-2H-pyrazin-4-ium has a molecular weight of 223.38 g/mol, XLogP of 3.24, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-octyl-2H-pyrazin-4-ium is sourced from PubChem (CID 68980793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).