4-[[4-[1-[(4-formylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzaldehyde dibromide

C26H22Br2N2O2 — CID 56957121

About 4-[[4-[1-[(4-formylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzaldehyde dibromide

4-[[4-[1-[(4-formylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzaldehyde dibromide (PubChem CID 56957121) has the molecular formula C26H22Br2N2O2 and a molecular weight of 554.28 g/mol. Its IUPAC name is 4-[[4-[1-[(4-formylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzaldehyde dibromide.

Molecular Properties

• Compound Name: 4-[[4-[1-[(4-formylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzaldehyde dibromide
• PubChem CID: 56957121
• Molecular Formula: C26H22Br2N2O2
• Molecular Weight: 554.28 g/mol
• Exact Mass: 552.00
• IUPAC Name: 4-[[4-[1-[(4-formylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzaldehyde dibromide
• SMILES: O=Cc1ccc(C[n+]2ccc(-c3cc[n+](Cc4ccc(C=O)cc4)cc3)cc2)cc1.[Br-].[Br-]
• InChI: InChI=1S/C26H22N2O2.2BrH/c29-19-23-5-1-21(2-6-23)17-27-13-9-25(10-14-27)26-11-15-28(16-12-26)18-22-3-7-24(20-30)8-4-22;;/h1-16,19-20H,17-18H2;2*1H/q+2;;/p-2
• InChIKey: GNSKLHNDTXTAOI-UHFFFAOYSA-L
• XLogP: -2.34
• TPSA: 41.90 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.28
LogP ≤ 5	-2.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[1-[(4-formylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzaldehyde dibromide?

The IUPAC name of 4-[[4-[1-[(4-formylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzaldehyde dibromide (CID 56957121) is 4-[[4-[1-[(4-formylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzaldehyde dibromide.

What is the SMILES notation for 4-[[4-[1-[(4-formylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzaldehyde dibromide?

The canonical SMILES for 4-[[4-[1-[(4-formylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzaldehyde dibromide is O=Cc1ccc(C[n+]2ccc(-c3cc[n+](Cc4ccc(C=O)cc4)cc3)cc2)cc1.[Br-].[Br-].

What is the InChIKey of 4-[[4-[1-[(4-formylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzaldehyde dibromide?

The InChIKey is GNSKLHNDTXTAOI-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H22N2O2.2BrH/c29-19-23-5-1-21(2-6-23)17-27-13-9-25(10-14-27)26-11-15-28(16-12-26)18-22-3-7-24(20-30)8-4-22;;/h1-16,19-20H,17-18H2;2*1H/q+2;;/p-2.

What are the key properties of 4-[[4-[1-[(4-formylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzaldehyde dibromide?

4-[[4-[1-[(4-formylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzaldehyde dibromide has a molecular weight of 554.28 g/mol, XLogP of -2.34, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[1-[(4-formylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzaldehyde dibromide is sourced from PubChem (CID 56957121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).