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

C23H25N2O+ — CID 139735284

IUPAC1-benzyl-3-(4-cyclohexylphenoxy)pyrazin-1-ium
SMILESc1ccc(C[n+]2ccnc(Oc3ccc(C4CCCCC4)cc3)c2)cc1
InChIInChI=1S/C23H25N2O/c1-3-7-19(8-4-1)17-25-16-15-24-23(18-25)26-22-13-11-21(12-14-22)20-9-5-2-6-10-20/h1,3-4,7-8,11-16,18,20H,2,5-6,9-10,17H2/q+1
InChIKeyVWDNXAGVNPGCDK-UHFFFAOYSA-N
MW345.47 g/mol
LogP5.26
Rot. Bonds5

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

1-benzyl-3-(4-cyclohexylphenoxy)pyrazin-1-ium (PubChem CID 139735284) has the molecular formula C23H25N2O+ and a molecular weight of 345.47 g/mol. Its IUPAC name is 1-benzyl-3-(4-cyclohexylphenoxy)pyrazin-1-ium.

Molecular Properties

Compound Name1-benzyl-3-(4-cyclohexylphenoxy)pyrazin-1-ium
PubChem CID139735284
Molecular FormulaC23H25N2O+
Molecular Weight345.47 g/mol
Exact Mass345.20
IUPAC Name1-benzyl-3-(4-cyclohexylphenoxy)pyrazin-1-ium
SMILESc1ccc(C[n+]2ccnc(Oc3ccc(C4CCCCC4)cc3)c2)cc1
InChIInChI=1S/C23H25N2O/c1-3-7-19(8-4-1)17-25-16-15-24-23(18-25)26-22-13-11-21(12-14-22)20-9-5-2-6-10-20/h1,3-4,7-8,11-16,18,20H,2,5-6,9-10,17H2/q+1
InChIKeyVWDNXAGVNPGCDK-UHFFFAOYSA-N
XLogP5.26
TPSA26.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.47
LogP ≤ 55.26
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
CID 139736517
1-benzyl-4-cyclopentylpyridin-1-ium
CID 139730937
4-(4-benzylpyrazin-4-ium-2-yl)oxyphenol;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139736003
1-benzyl-3-cyclohexylpyrazin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139736423
1-benzyl-2-(4-cyclohexylphenyl)pyrazin-1-ium
CID 139737132
1-cyclohexyl-4-(2-phenoxyethoxy)benzene
CID 14047825
1-benzyl-3-(2-fluorophenoxy)pyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139737225
2-(4-piperidin-1-ium-4-ylphenoxy)pyridine chloride
CID 177057884
(4-cyclohexylphenyl) 4-(2-phenylethyl)benzoate
CID 20724307
N-[(4-cyclohexylphenyl)methyl]-4-phenylmethoxyaniline
CID 90023157
cyclohexyl 4-benzylpyrazin-4-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139738521
1-(chloromethoxy)-4-cyclohexylbenzene
CID 166607753

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(4-cyclohexylphenoxy)pyrazin-1-ium?
The IUPAC name of 1-benzyl-3-(4-cyclohexylphenoxy)pyrazin-1-ium (CID 139735284) is 1-benzyl-3-(4-cyclohexylphenoxy)pyrazin-1-ium.
What is the SMILES notation for 1-benzyl-3-(4-cyclohexylphenoxy)pyrazin-1-ium?
The canonical SMILES for 1-benzyl-3-(4-cyclohexylphenoxy)pyrazin-1-ium is c1ccc(C[n+]2ccnc(Oc3ccc(C4CCCCC4)cc3)c2)cc1.
What is the InChIKey of 1-benzyl-3-(4-cyclohexylphenoxy)pyrazin-1-ium?
The InChIKey is VWDNXAGVNPGCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N2O/c1-3-7-19(8-4-1)17-25-16-15-24-23(18-25)26-22-13-11-21(12-14-22)20-9-5-2-6-10-20/h1,3-4,7-8,11-16,18,20H,2,5-6,9-10,17H2/q+1.
What are the key properties of 1-benzyl-3-(4-cyclohexylphenoxy)pyrazin-1-ium?
1-benzyl-3-(4-cyclohexylphenoxy)pyrazin-1-ium has a molecular weight of 345.47 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(4-cyclohexylphenoxy)pyrazin-1-ium is sourced from PubChem (CID 139735284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).