9-[11-[4-[1-(11-acridin-9-ylundecyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]undecyl]acridine dibromide

C58H68Br2N4 — CID 11343641

About 9-[11-[4-[1-(11-acridin-9-ylundecyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]undecyl]acridine dibromide

9-[11-[4-[1-(11-acridin-9-ylundecyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]undecyl]acridine dibromide (PubChem CID 11343641) has the molecular formula C58H68Br2N4 and a molecular weight of 981.02 g/mol. Its IUPAC name is 9-[11-[4-[1-(11-acridin-9-ylundecyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]undecyl]acridine dibromide.

Molecular Properties

• Compound Name: 9-[11-[4-[1-(11-acridin-9-ylundecyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]undecyl]acridine dibromide
• PubChem CID: 11343641
• Molecular Formula: C58H68Br2N4
• Molecular Weight: 981.02 g/mol
• Exact Mass: 978.38
• IUPAC Name: 9-[11-[4-[1-(11-acridin-9-ylundecyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]undecyl]acridine dibromide
• SMILES: [Br-].[Br-].c1ccc2c(CCCCCCCCCCC[n+]3ccc(-c4cc[n+](CCCCCCCCCCCc5c6ccccc6nc6ccccc56)cc4)cc3)c3ccccc3nc2c1
• InChI: InChI=1S/C58H68N4.2BrH/c1(3-7-11-15-27-49-51-29-17-21-33-55(51)59-56-34-22-18-30-52(49)56)5-9-13-25-41-61-43-37-47(38-44-61)48-39-45-62(46-40-48)42-26-14-10-6-2-4-8-12-16-28-50-53-31-19-23-35-57(53)60-58-36-24-20-32-54(50)58;;/h17-24,29-40,43-46H,1-16,25-28,41-42H2;2*1H/q+2;;/p-2
• InChIKey: NNPREWDGVNXJNH-UHFFFAOYSA-L
• XLogP: 8.85
• TPSA: 33.54 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 25
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	981.02
LogP ≤ 5	8.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[11-[4-[1-(11-acridin-9-ylundecyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]undecyl]acridine dibromide?

The IUPAC name of 9-[11-[4-[1-(11-acridin-9-ylundecyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]undecyl]acridine dibromide (CID 11343641) is 9-[11-[4-[1-(11-acridin-9-ylundecyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]undecyl]acridine dibromide.

What is the SMILES notation for 9-[11-[4-[1-(11-acridin-9-ylundecyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]undecyl]acridine dibromide?

The canonical SMILES for 9-[11-[4-[1-(11-acridin-9-ylundecyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]undecyl]acridine dibromide is [Br-].[Br-].c1ccc2c(CCCCCCCCCCC[n+]3ccc(-c4cc[n+](CCCCCCCCCCCc5c6ccccc6nc6ccccc56)cc4)cc3)c3ccccc3nc2c1.

What is the InChIKey of 9-[11-[4-[1-(11-acridin-9-ylundecyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]undecyl]acridine dibromide?

The InChIKey is NNPREWDGVNXJNH-UHFFFAOYSA-L. The full InChI is InChI=1S/C58H68N4.2BrH/c1(3-7-11-15-27-49-51-29-17-21-33-55(51)59-56-34-22-18-30-52(49)56)5-9-13-25-41-61-43-37-47(38-44-61)48-39-45-62(46-40-48)42-26-14-10-6-2-4-8-12-16-28-50-53-31-19-23-35-57(53)60-58-36-24-20-32-54(50)58;;/h17-24,29-40,43-46H,1-16,25-28,41-42H2;2*1H/q+2;;/p-2.

What are the key properties of 9-[11-[4-[1-(11-acridin-9-ylundecyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]undecyl]acridine dibromide?

9-[11-[4-[1-(11-acridin-9-ylundecyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]undecyl]acridine dibromide has a molecular weight of 981.02 g/mol, XLogP of 8.85, 25 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[11-[4-[1-(11-acridin-9-ylundecyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]undecyl]acridine dibromide is sourced from PubChem (CID 11343641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).