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

C36H71N2+ — CID 19818974

IUPAC1,4-dihexadecyl-2H-pyrazin-4-ium
SMILESCCCCCCCCCCCCCCCCN1C=C[N+](CCCCCCCCCCCCCCCC)=CC1
InChIInChI=1S/C36H71N2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-33-35-38(36-34-37)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-35H,3-32,36H2,1-2H3/q+1
InChIKeyNEVMSPLYUCOSIL-UHFFFAOYSA-N
MW531.98 g/mol
LogP11.82
Rot. Bonds30

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

1,4-dihexadecyl-2H-pyrazin-4-ium (PubChem CID 19818974) has the molecular formula C36H71N2+ and a molecular weight of 531.98 g/mol. Its IUPAC name is 1,4-dihexadecyl-2H-pyrazin-4-ium.

Molecular Properties

Compound Name1,4-dihexadecyl-2H-pyrazin-4-ium
PubChem CID19818974
Molecular FormulaC36H71N2+
Molecular Weight531.98 g/mol
Exact Mass531.56
IUPAC Name1,4-dihexadecyl-2H-pyrazin-4-ium
SMILESCCCCCCCCCCCCCCCCN1C=C[N+](CCCCCCCCCCCCCCCC)=CC1
InChIInChI=1S/C36H71N2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-33-35-38(36-34-37)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-35H,3-32,36H2,1-2H3/q+1
InChIKeyNEVMSPLYUCOSIL-UHFFFAOYSA-N
XLogP11.82
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds30
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.98
LogP ≤ 511.82
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'}

Analyze 1,4-dihexadecyl-2H-pyrazin-4-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,4-dihexadecyl-2H-pyrazin-4-ium?
The IUPAC name of 1,4-dihexadecyl-2H-pyrazin-4-ium (CID 19818974) is 1,4-dihexadecyl-2H-pyrazin-4-ium.
What is the SMILES notation for 1,4-dihexadecyl-2H-pyrazin-4-ium?
The canonical SMILES for 1,4-dihexadecyl-2H-pyrazin-4-ium is CCCCCCCCCCCCCCCCN1C=C[N+](CCCCCCCCCCCCCCCC)=CC1.
What is the InChIKey of 1,4-dihexadecyl-2H-pyrazin-4-ium?
The InChIKey is NEVMSPLYUCOSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H71N2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-33-35-38(36-34-37)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-35H,3-32,36H2,1-2H3/q+1.
What are the key properties of 1,4-dihexadecyl-2H-pyrazin-4-ium?
1,4-dihexadecyl-2H-pyrazin-4-ium has a molecular weight of 531.98 g/mol, XLogP of 11.82, 30 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dihexadecyl-2H-pyrazin-4-ium is sourced from PubChem (CID 19818974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).