4-methyl-1,2,3,6-tetrahydropyrazin-4-ium

C5H11N2+ — CID 59088757

IUPAC4-methyl-1,2,3,6-tetrahydropyrazin-4-ium
SMILESC[N+]1=CCNCC1
InChIInChI=1S/C5H11N2/c1-7-4-2-6-3-5-7/h4,6H,2-3,5H2,1H3/q+1
InChIKeyGWLPMDSSOIQZAH-UHFFFAOYSA-N
MW99.16 g/mol
LogP-0.70
Rot. Bonds

About 4-methyl-1,2,3,6-tetrahydropyrazin-4-ium

4-methyl-1,2,3,6-tetrahydropyrazin-4-ium (PubChem CID 59088757) has the molecular formula C5H11N2+ and a molecular weight of 99.16 g/mol. Its IUPAC name is 4-methyl-1,2,3,6-tetrahydropyrazin-4-ium.

Molecular Properties

Compound Name4-methyl-1,2,3,6-tetrahydropyrazin-4-ium
PubChem CID59088757
Molecular FormulaC5H11N2+
Molecular Weight99.16 g/mol
Exact Mass99.09
IUPAC Name4-methyl-1,2,3,6-tetrahydropyrazin-4-ium
SMILESC[N+]1=CCNCC1
InChIInChI=1S/C5H11N2/c1-7-4-2-6-3-5-7/h4,6H,2-3,5H2,1H3/q+1
InChIKeyGWLPMDSSOIQZAH-UHFFFAOYSA-N
XLogP-0.70
TPSA15.04 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50099.16
LogP ≤ 5-0.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1,2,3,6-tetrahydropyrazin-4-ium?
The IUPAC name of 4-methyl-1,2,3,6-tetrahydropyrazin-4-ium (CID 59088757) is 4-methyl-1,2,3,6-tetrahydropyrazin-4-ium.
What is the SMILES notation for 4-methyl-1,2,3,6-tetrahydropyrazin-4-ium?
The canonical SMILES for 4-methyl-1,2,3,6-tetrahydropyrazin-4-ium is C[N+]1=CCNCC1.
What is the InChIKey of 4-methyl-1,2,3,6-tetrahydropyrazin-4-ium?
The InChIKey is GWLPMDSSOIQZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11N2/c1-7-4-2-6-3-5-7/h4,6H,2-3,5H2,1H3/q+1.
What are the key properties of 4-methyl-1,2,3,6-tetrahydropyrazin-4-ium?
4-methyl-1,2,3,6-tetrahydropyrazin-4-ium has a molecular weight of 99.16 g/mol, XLogP of -0.70, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1,2,3,6-tetrahydropyrazin-4-ium is sourced from PubChem (CID 59088757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).