1-benzyl-2-(4-cyclohexylphenyl)pyrazin-1-ium

C23H25N2+ — CID 139737132

IUPAC1-benzyl-2-(4-cyclohexylphenyl)pyrazin-1-ium
SMILESc1ccc(C[n+]2ccncc2-c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C23H25N2/c1-3-7-19(8-4-1)18-25-16-15-24-17-23(25)22-13-11-21(12-14-22)20-9-5-2-6-10-20/h1,3-4,7-8,11-17,20H,2,5-6,9-10,18H2/q+1
InChIKeyUPUZJWTWSWEQPO-UHFFFAOYSA-N
MW329.47 g/mol
LogP5.13
Rot. Bonds4

About 1-benzyl-2-(4-cyclohexylphenyl)pyrazin-1-ium

1-benzyl-2-(4-cyclohexylphenyl)pyrazin-1-ium (PubChem CID 139737132) has the molecular formula C23H25N2+ and a molecular weight of 329.47 g/mol. Its IUPAC name is 1-benzyl-2-(4-cyclohexylphenyl)pyrazin-1-ium.

Molecular Properties

Compound Name1-benzyl-2-(4-cyclohexylphenyl)pyrazin-1-ium
PubChem CID139737132
Molecular FormulaC23H25N2+
Molecular Weight329.47 g/mol
Exact Mass329.20
IUPAC Name1-benzyl-2-(4-cyclohexylphenyl)pyrazin-1-ium
SMILESc1ccc(C[n+]2ccncc2-c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C23H25N2/c1-3-7-19(8-4-1)18-25-16-15-24-17-23(25)22-13-11-21(12-14-22)20-9-5-2-6-10-20/h1,3-4,7-8,11-17,20H,2,5-6,9-10,18H2/q+1
InChIKeyUPUZJWTWSWEQPO-UHFFFAOYSA-N
XLogP5.13
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.47
LogP ≤ 55.13
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 1-benzyl-2-(4-cyclohexylphenyl)pyrazin-1-ium?
The IUPAC name of 1-benzyl-2-(4-cyclohexylphenyl)pyrazin-1-ium (CID 139737132) is 1-benzyl-2-(4-cyclohexylphenyl)pyrazin-1-ium.
What is the SMILES notation for 1-benzyl-2-(4-cyclohexylphenyl)pyrazin-1-ium?
The canonical SMILES for 1-benzyl-2-(4-cyclohexylphenyl)pyrazin-1-ium is c1ccc(C[n+]2ccncc2-c2ccc(C3CCCCC3)cc2)cc1.
What is the InChIKey of 1-benzyl-2-(4-cyclohexylphenyl)pyrazin-1-ium?
The InChIKey is UPUZJWTWSWEQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N2/c1-3-7-19(8-4-1)18-25-16-15-24-17-23(25)22-13-11-21(12-14-22)20-9-5-2-6-10-20/h1,3-4,7-8,11-17,20H,2,5-6,9-10,18H2/q+1.
What are the key properties of 1-benzyl-2-(4-cyclohexylphenyl)pyrazin-1-ium?
1-benzyl-2-(4-cyclohexylphenyl)pyrazin-1-ium has a molecular weight of 329.47 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-(4-cyclohexylphenyl)pyrazin-1-ium is sourced from PubChem (CID 139737132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).