1-benzyl-3-(2,5-dimethylphenoxy)pyrazin-1-ium

C19H19N2O+ — CID 139735780

IUPAC1-benzyl-3-(2,5-dimethylphenoxy)pyrazin-1-ium
SMILESCc1ccc(C)c(Oc2c[n+](Cc3ccccc3)ccn2)c1
InChIInChI=1S/C19H19N2O/c1-15-8-9-16(2)18(12-15)22-19-14-21(11-10-20-19)13-17-6-4-3-5-7-17/h3-12,14H,13H2,1-2H3/q+1
InChIKeyKOISQTWCLLJASX-UHFFFAOYSA-N
MW291.37 g/mol
LogP3.83
Rot. Bonds4

About 1-benzyl-3-(2,5-dimethylphenoxy)pyrazin-1-ium

1-benzyl-3-(2,5-dimethylphenoxy)pyrazin-1-ium (PubChem CID 139735780) has the molecular formula C19H19N2O+ and a molecular weight of 291.37 g/mol. Its IUPAC name is 1-benzyl-3-(2,5-dimethylphenoxy)pyrazin-1-ium.

Molecular Properties

Compound Name1-benzyl-3-(2,5-dimethylphenoxy)pyrazin-1-ium
PubChem CID139735780
Molecular FormulaC19H19N2O+
Molecular Weight291.37 g/mol
Exact Mass291.15
IUPAC Name1-benzyl-3-(2,5-dimethylphenoxy)pyrazin-1-ium
SMILESCc1ccc(C)c(Oc2c[n+](Cc3ccccc3)ccn2)c1
InChIInChI=1S/C19H19N2O/c1-15-8-9-16(2)18(12-15)22-19-14-21(11-10-20-19)13-17-6-4-3-5-7-17/h3-12,14H,13H2,1-2H3/q+1
InChIKeyKOISQTWCLLJASX-UHFFFAOYSA-N
XLogP3.83
TPSA26.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 53.83
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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Related Compounds

1-benzyl-3-(4-methylphenoxy)pyrazin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139736516
1-benzyl-3-(2-fluorophenoxy)pyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139737225
1-benzyl-3-(3-chlorophenoxy)pyrazin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139735758
1,3-dibenzylpyrazin-1-ium
CID 139737328
2-(1-benzyl-4-methylpyridin-1-ium-3-yl)oxyethanol
CID 156699587
4-(4-benzylpyrazin-4-ium-2-yl)oxyphenol;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139736003
4-(2,5-dimethylphenoxy)pyrimidin-2-amine
CID 80864136
1-benzyl-4-bromo-3-methylpyridin-1-ium
CID 156864284
N-[6-(2,5-dimethylphenoxy)-3-pyridinyl]benzenesulfonamide
CID 42878477
1-benzyl-3-[(3-chlorophenyl)methyl]pyrazin-1-ium
CID 139736578
4-methyl-3-pyridin-2-yloxybenzoic acid
CID 55031137
1-benzyl-3-(4-bromophenyl)pyrazin-1-ium
CID 139737504

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(2,5-dimethylphenoxy)pyrazin-1-ium?
The IUPAC name of 1-benzyl-3-(2,5-dimethylphenoxy)pyrazin-1-ium (CID 139735780) is 1-benzyl-3-(2,5-dimethylphenoxy)pyrazin-1-ium.
What is the SMILES notation for 1-benzyl-3-(2,5-dimethylphenoxy)pyrazin-1-ium?
The canonical SMILES for 1-benzyl-3-(2,5-dimethylphenoxy)pyrazin-1-ium is Cc1ccc(C)c(Oc2c[n+](Cc3ccccc3)ccn2)c1.
What is the InChIKey of 1-benzyl-3-(2,5-dimethylphenoxy)pyrazin-1-ium?
The InChIKey is KOISQTWCLLJASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N2O/c1-15-8-9-16(2)18(12-15)22-19-14-21(11-10-20-19)13-17-6-4-3-5-7-17/h3-12,14H,13H2,1-2H3/q+1.
What are the key properties of 1-benzyl-3-(2,5-dimethylphenoxy)pyrazin-1-ium?
1-benzyl-3-(2,5-dimethylphenoxy)pyrazin-1-ium has a molecular weight of 291.37 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2,5-dimethylphenoxy)pyrazin-1-ium is sourced from PubChem (CID 139735780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).