1-benzyl-3-(4-methylphenoxy)pyrazin-1-ium

C18H17N2O+ — CID 139736517

IUPAC1-benzyl-3-(4-methylphenoxy)pyrazin-1-ium
SMILESCc1ccc(Oc2c[n+](Cc3ccccc3)ccn2)cc1
InChIInChI=1S/C18H17N2O/c1-15-7-9-17(10-8-15)21-18-14-20(12-11-19-18)13-16-5-3-2-4-6-16/h2-12,14H,13H2,1H3/q+1
InChIKeyMJEKVUAFQRBENZ-UHFFFAOYSA-N
MW277.35 g/mol
LogP3.52
Rot. Bonds4

About 1-benzyl-3-(4-methylphenoxy)pyrazin-1-ium

1-benzyl-3-(4-methylphenoxy)pyrazin-1-ium (PubChem CID 139736517) has the molecular formula C18H17N2O+ and a molecular weight of 277.35 g/mol. Its IUPAC name is 1-benzyl-3-(4-methylphenoxy)pyrazin-1-ium.

Molecular Properties

Compound Name1-benzyl-3-(4-methylphenoxy)pyrazin-1-ium
PubChem CID139736517
Molecular FormulaC18H17N2O+
Molecular Weight277.35 g/mol
Exact Mass277.13
IUPAC Name1-benzyl-3-(4-methylphenoxy)pyrazin-1-ium
SMILESCc1ccc(Oc2c[n+](Cc3ccccc3)ccn2)cc1
InChIInChI=1S/C18H17N2O/c1-15-7-9-17(10-8-15)21-18-14-20(12-11-19-18)13-16-5-3-2-4-6-16/h2-12,14H,13H2,1H3/q+1
InChIKeyMJEKVUAFQRBENZ-UHFFFAOYSA-N
XLogP3.52
TPSA26.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-benzyl-3-(4-methylphenoxy)pyrazin-1-ium?
The IUPAC name of 1-benzyl-3-(4-methylphenoxy)pyrazin-1-ium (CID 139736517) is 1-benzyl-3-(4-methylphenoxy)pyrazin-1-ium.
What is the SMILES notation for 1-benzyl-3-(4-methylphenoxy)pyrazin-1-ium?
The canonical SMILES for 1-benzyl-3-(4-methylphenoxy)pyrazin-1-ium is Cc1ccc(Oc2c[n+](Cc3ccccc3)ccn2)cc1.
What is the InChIKey of 1-benzyl-3-(4-methylphenoxy)pyrazin-1-ium?
The InChIKey is MJEKVUAFQRBENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N2O/c1-15-7-9-17(10-8-15)21-18-14-20(12-11-19-18)13-16-5-3-2-4-6-16/h2-12,14H,13H2,1H3/q+1.
What are the key properties of 1-benzyl-3-(4-methylphenoxy)pyrazin-1-ium?
1-benzyl-3-(4-methylphenoxy)pyrazin-1-ium has a molecular weight of 277.35 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(4-methylphenoxy)pyrazin-1-ium is sourced from PubChem (CID 139736517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).