1,4-dihexyl-2H-pyrazin-4-ium

C16H31N2+ — CID 23148582

IUPAC1,4-dihexyl-2H-pyrazin-4-ium
SMILESCCCCCCN1C=C[N+](CCCCCC)=CC1
InChIInChI=1S/C16H31N2/c1-3-5-7-9-11-17-13-15-18(16-14-17)12-10-8-6-4-2/h13-15H,3-12,16H2,1-2H3/q+1
InChIKeyXKJAYOCIGKFNIT-UHFFFAOYSA-N
MW251.44 g/mol
LogP4.02
Rot. Bonds10

About 1,4-dihexyl-2H-pyrazin-4-ium

1,4-dihexyl-2H-pyrazin-4-ium (PubChem CID 23148582) has the molecular formula C16H31N2+ and a molecular weight of 251.44 g/mol. Its IUPAC name is 1,4-dihexyl-2H-pyrazin-4-ium.

Molecular Properties

Compound Name1,4-dihexyl-2H-pyrazin-4-ium
PubChem CID23148582
Molecular FormulaC16H31N2+
Molecular Weight251.44 g/mol
Exact Mass251.25
IUPAC Name1,4-dihexyl-2H-pyrazin-4-ium
SMILESCCCCCCN1C=C[N+](CCCCCC)=CC1
InChIInChI=1S/C16H31N2/c1-3-5-7-9-11-17-13-15-18(16-14-17)12-10-8-6-4-2/h13-15H,3-12,16H2,1-2H3/q+1
InChIKeyXKJAYOCIGKFNIT-UHFFFAOYSA-N
XLogP4.02
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.44
LogP ≤ 54.02
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 1,4-dihexyl-2H-pyrazin-4-ium?
The IUPAC name of 1,4-dihexyl-2H-pyrazin-4-ium (CID 23148582) is 1,4-dihexyl-2H-pyrazin-4-ium.
What is the SMILES notation for 1,4-dihexyl-2H-pyrazin-4-ium?
The canonical SMILES for 1,4-dihexyl-2H-pyrazin-4-ium is CCCCCCN1C=C[N+](CCCCCC)=CC1.
What is the InChIKey of 1,4-dihexyl-2H-pyrazin-4-ium?
The InChIKey is XKJAYOCIGKFNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N2/c1-3-5-7-9-11-17-13-15-18(16-14-17)12-10-8-6-4-2/h13-15H,3-12,16H2,1-2H3/q+1.
What are the key properties of 1,4-dihexyl-2H-pyrazin-4-ium?
1,4-dihexyl-2H-pyrazin-4-ium has a molecular weight of 251.44 g/mol, XLogP of 4.02, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dihexyl-2H-pyrazin-4-ium is sourced from PubChem (CID 23148582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).