(4E)-4-[(1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)methylidene]-1H-quinoline

C26H29N2+ — CID 153492680

About (4E)-4-[(1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)methylidene]-1H-quinoline

(4E)-4-[(1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)methylidene]-1H-quinoline (PubChem CID 153492680) has the molecular formula C26H29N2+ and a molecular weight of 369.53 g/mol. Its IUPAC name is (4E)-4-[(1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)methylidene]-1H-quinoline.

Molecular Properties

• Compound Name: (4E)-4-[(1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)methylidene]-1H-quinoline
• PubChem CID: 153492680
• Molecular Formula: C26H29N2+
• Molecular Weight: 369.53 g/mol
• Exact Mass: 369.23
• IUPAC Name: (4E)-4-[(1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)methylidene]-1H-quinoline
• SMILES: C=CC1C[N+]2(Cc3ccccc3)CCC1CC2/C=C1\C=CNc2ccccc21
• InChI: InChI=1S/C26H29N2/c1-2-21-19-28(18-20-8-4-3-5-9-20)15-13-22(21)16-24(28)17-23-12-14-27-26-11-7-6-10-25(23)26/h2-12,14,17,21-22,24,27H,1,13,15-16,18-19H2/q+1/b23-17+
• InChIKey: LQRJHAMYXQMACI-HAVVHWLPSA-N
• XLogP: 5.62
• TPSA: 12.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	369.53
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)methylidene]-1H-quinoline?

The IUPAC name of (4E)-4-[(1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)methylidene]-1H-quinoline (CID 153492680) is (4E)-4-[(1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)methylidene]-1H-quinoline.

What is the SMILES notation for (4E)-4-[(1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)methylidene]-1H-quinoline?

The canonical SMILES for (4E)-4-[(1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)methylidene]-1H-quinoline is C=CC1C[N+]2(Cc3ccccc3)CCC1CC2/C=C1\C=CNc2ccccc21.

What is the InChIKey of (4E)-4-[(1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)methylidene]-1H-quinoline?

The InChIKey is LQRJHAMYXQMACI-HAVVHWLPSA-N. The full InChI is InChI=1S/C26H29N2/c1-2-21-19-28(18-20-8-4-3-5-9-20)15-13-22(21)16-24(28)17-23-12-14-27-26-11-7-6-10-25(23)26/h2-12,14,17,21-22,24,27H,1,13,15-16,18-19H2/q+1/b23-17+.

What are the key properties of (4E)-4-[(1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)methylidene]-1H-quinoline?

(4E)-4-[(1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)methylidene]-1H-quinoline has a molecular weight of 369.53 g/mol, XLogP of 5.62, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)methylidene]-1H-quinoline is sourced from PubChem (CID 153492680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).