1,2,5-trimethylpyrazin-1-ium

C7H11N2+ — CID 5096171

IUPAC1,2,5-trimethylpyrazin-1-ium
SMILESCc1c[n+](C)c(C)cn1
InChIInChI=1S/C7H11N2/c1-6-5-9(3)7(2)4-8-6/h4-5H,1-3H3/q+1
InChIKeyYMZYIHQDFGJEKG-UHFFFAOYSA-N
MW123.18 g/mol
LogP0.52
Rot. Bonds

About 1,2,5-trimethylpyrazin-1-ium

1,2,5-trimethylpyrazin-1-ium (PubChem CID 5096171) has the molecular formula C7H11N2+ and a molecular weight of 123.18 g/mol. Its IUPAC name is 1,2,5-trimethylpyrazin-1-ium.

Molecular Properties

Compound Name1,2,5-trimethylpyrazin-1-ium
PubChem CID5096171
Molecular FormulaC7H11N2+
Molecular Weight123.18 g/mol
Exact Mass123.09
IUPAC Name1,2,5-trimethylpyrazin-1-ium
SMILESCc1c[n+](C)c(C)cn1
InChIInChI=1S/C7H11N2/c1-6-5-9(3)7(2)4-8-6/h4-5H,1-3H3/q+1
InChIKeyYMZYIHQDFGJEKG-UHFFFAOYSA-N
XLogP0.52
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.18
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,2,5-trimethylpyrazin-1-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 1,2,5-trimethylpyrazin-1-ium?
The IUPAC name of 1,2,5-trimethylpyrazin-1-ium (CID 5096171) is 1,2,5-trimethylpyrazin-1-ium.
What is the SMILES notation for 1,2,5-trimethylpyrazin-1-ium?
The canonical SMILES for 1,2,5-trimethylpyrazin-1-ium is Cc1c[n+](C)c(C)cn1.
What is the InChIKey of 1,2,5-trimethylpyrazin-1-ium?
The InChIKey is YMZYIHQDFGJEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N2/c1-6-5-9(3)7(2)4-8-6/h4-5H,1-3H3/q+1.
What are the key properties of 1,2,5-trimethylpyrazin-1-ium?
1,2,5-trimethylpyrazin-1-ium has a molecular weight of 123.18 g/mol, XLogP of 0.52, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,5-trimethylpyrazin-1-ium is sourced from PubChem (CID 5096171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).