4-methyl-1-(5-methylcyclohepta-1,2,4,6-tetraen-1-yl)-3,5-dihydro-2H-pyrazin-1-ium

C13H17N2+ — CID 176992876

IUPAC4-methyl-1-(5-methylcyclohepta-1,2,4,6-tetraen-1-yl)-3,5-dihydro-2H-pyrazin-1-ium
SMILESCC1=CC=C=C([N+]2=CCN(C)CC2)C=C1
InChIInChI=1S/C13H17N2/c1-12-4-3-5-13(7-6-12)15-10-8-14(2)9-11-15/h3-4,6-7,10H,8-9,11H2,1-2H3/q+1
InChIKeyVTEWUQDBQOSOMO-UHFFFAOYSA-N
MW201.29 g/mol
LogP1.57
Rot. Bonds1

About 4-methyl-1-(5-methylcyclohepta-1,2,4,6-tetraen-1-yl)-3,5-dihydro-2H-pyrazin-1-ium

4-methyl-1-(5-methylcyclohepta-1,2,4,6-tetraen-1-yl)-3,5-dihydro-2H-pyrazin-1-ium (PubChem CID 176992876) has the molecular formula C13H17N2+ and a molecular weight of 201.29 g/mol. Its IUPAC name is 4-methyl-1-(5-methylcyclohepta-1,2,4,6-tetraen-1-yl)-3,5-dihydro-2H-pyrazin-1-ium.

Molecular Properties

Compound Name4-methyl-1-(5-methylcyclohepta-1,2,4,6-tetraen-1-yl)-3,5-dihydro-2H-pyrazin-1-ium
PubChem CID176992876
Molecular FormulaC13H17N2+
Molecular Weight201.29 g/mol
Exact Mass201.14
IUPAC Name4-methyl-1-(5-methylcyclohepta-1,2,4,6-tetraen-1-yl)-3,5-dihydro-2H-pyrazin-1-ium
SMILESCC1=CC=C=C([N+]2=CCN(C)CC2)C=C1
InChIInChI=1S/C13H17N2/c1-12-4-3-5-13(7-6-12)15-10-8-14(2)9-11-15/h3-4,6-7,10H,8-9,11H2,1-2H3/q+1
InChIKeyVTEWUQDBQOSOMO-UHFFFAOYSA-N
XLogP1.57
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 51.57
H-Bond Donors ≤ 50
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-(5-methylcyclohepta-1,2,4,6-tetraen-1-yl)-3,5-dihydro-2H-pyrazin-1-ium?
The IUPAC name of 4-methyl-1-(5-methylcyclohepta-1,2,4,6-tetraen-1-yl)-3,5-dihydro-2H-pyrazin-1-ium (CID 176992876) is 4-methyl-1-(5-methylcyclohepta-1,2,4,6-tetraen-1-yl)-3,5-dihydro-2H-pyrazin-1-ium.
What is the SMILES notation for 4-methyl-1-(5-methylcyclohepta-1,2,4,6-tetraen-1-yl)-3,5-dihydro-2H-pyrazin-1-ium?
The canonical SMILES for 4-methyl-1-(5-methylcyclohepta-1,2,4,6-tetraen-1-yl)-3,5-dihydro-2H-pyrazin-1-ium is CC1=CC=C=C([N+]2=CCN(C)CC2)C=C1.
What is the InChIKey of 4-methyl-1-(5-methylcyclohepta-1,2,4,6-tetraen-1-yl)-3,5-dihydro-2H-pyrazin-1-ium?
The InChIKey is VTEWUQDBQOSOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N2/c1-12-4-3-5-13(7-6-12)15-10-8-14(2)9-11-15/h3-4,6-7,10H,8-9,11H2,1-2H3/q+1.
What are the key properties of 4-methyl-1-(5-methylcyclohepta-1,2,4,6-tetraen-1-yl)-3,5-dihydro-2H-pyrazin-1-ium?
4-methyl-1-(5-methylcyclohepta-1,2,4,6-tetraen-1-yl)-3,5-dihydro-2H-pyrazin-1-ium has a molecular weight of 201.29 g/mol, XLogP of 1.57, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(5-methylcyclohepta-1,2,4,6-tetraen-1-yl)-3,5-dihydro-2H-pyrazin-1-ium is sourced from PubChem (CID 176992876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).