2-[4-[4-[2-[1-[4-(1,3-dioxoisoindol-2-yl)butyl]pyridin-1-ium-4-yl]ethyl]pyridin-1-ium-1-yl]butyl]isoindole-1,3-dione dibromide

C36H36Br2N4O4 — CID 10676534

About 2-[4-[4-[2-[1-[4-(1,3-dioxoisoindol-2-yl)butyl]pyridin-1-ium-4-yl]ethyl]pyridin-1-ium-1-yl]butyl]isoindole-1,3-dione dibromide

2-[4-[4-[2-[1-[4-(1,3-dioxoisoindol-2-yl)butyl]pyridin-1-ium-4-yl]ethyl]pyridin-1-ium-1-yl]butyl]isoindole-1,3-dione dibromide (PubChem CID 10676534) has the molecular formula C36H36Br2N4O4 and a molecular weight of 748.52 g/mol. Its IUPAC name is 2-[4-[4-[2-[1-[4-(1,3-dioxoisoindol-2-yl)butyl]pyridin-1-ium-4-yl]ethyl]pyridin-1-ium-1-yl]butyl]isoindole-1,3-dione dibromide.

Molecular Properties

• Compound Name: 2-[4-[4-[2-[1-[4-(1,3-dioxoisoindol-2-yl)butyl]pyridin-1-ium-4-yl]ethyl]pyridin-1-ium-1-yl]butyl]isoindole-1,3-dione dibromide
• PubChem CID: 10676534
• Molecular Formula: C36H36Br2N4O4
• Molecular Weight: 748.52 g/mol
• Exact Mass: 746.11
• IUPAC Name: 2-[4-[4-[2-[1-[4-(1,3-dioxoisoindol-2-yl)butyl]pyridin-1-ium-4-yl]ethyl]pyridin-1-ium-1-yl]butyl]isoindole-1,3-dione dibromide
• SMILES: O=C1c2ccccc2C(=O)N1CCCC[n+]1ccc(CCc2cc[n+](CCCCN3C(=O)c4ccccc4C3=O)cc2)cc1.[Br-].[Br-]
• InChI: InChI=1S/C36H36N4O4.2BrH/c41-33-29-9-1-2-10-30(29)34(42)39(33)21-7-5-19-37-23-15-27(16-24-37)13-14-28-17-25-38(26-18-28)20-6-8-22-40-35(43)31-11-3-4-12-32(31)36(40)44;;/h1-4,9-12,15-18,23-26H,5-8,13-14,19-22H2;2*1H/q+2;;/p-2
• InChIKey: SVXHAQJIMXIUKC-UHFFFAOYSA-L
• XLogP: -1.79
• TPSA: 82.52 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	748.52
LogP ≤ 5	-1.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-[1-[4-(1,3-dioxoisoindol-2-yl)butyl]pyridin-1-ium-4-yl]ethyl]pyridin-1-ium-1-yl]butyl]isoindole-1,3-dione dibromide?

The IUPAC name of 2-[4-[4-[2-[1-[4-(1,3-dioxoisoindol-2-yl)butyl]pyridin-1-ium-4-yl]ethyl]pyridin-1-ium-1-yl]butyl]isoindole-1,3-dione dibromide (CID 10676534) is 2-[4-[4-[2-[1-[4-(1,3-dioxoisoindol-2-yl)butyl]pyridin-1-ium-4-yl]ethyl]pyridin-1-ium-1-yl]butyl]isoindole-1,3-dione dibromide.

What is the SMILES notation for 2-[4-[4-[2-[1-[4-(1,3-dioxoisoindol-2-yl)butyl]pyridin-1-ium-4-yl]ethyl]pyridin-1-ium-1-yl]butyl]isoindole-1,3-dione dibromide?

The canonical SMILES for 2-[4-[4-[2-[1-[4-(1,3-dioxoisoindol-2-yl)butyl]pyridin-1-ium-4-yl]ethyl]pyridin-1-ium-1-yl]butyl]isoindole-1,3-dione dibromide is O=C1c2ccccc2C(=O)N1CCCC[n+]1ccc(CCc2cc[n+](CCCCN3C(=O)c4ccccc4C3=O)cc2)cc1.[Br-].[Br-].

What is the InChIKey of 2-[4-[4-[2-[1-[4-(1,3-dioxoisoindol-2-yl)butyl]pyridin-1-ium-4-yl]ethyl]pyridin-1-ium-1-yl]butyl]isoindole-1,3-dione dibromide?

The InChIKey is SVXHAQJIMXIUKC-UHFFFAOYSA-L. The full InChI is InChI=1S/C36H36N4O4.2BrH/c41-33-29-9-1-2-10-30(29)34(42)39(33)21-7-5-19-37-23-15-27(16-24-37)13-14-28-17-25-38(26-18-28)20-6-8-22-40-35(43)31-11-3-4-12-32(31)36(40)44;;/h1-4,9-12,15-18,23-26H,5-8,13-14,19-22H2;2*1H/q+2;;/p-2.

What are the key properties of 2-[4-[4-[2-[1-[4-(1,3-dioxoisoindol-2-yl)butyl]pyridin-1-ium-4-yl]ethyl]pyridin-1-ium-1-yl]butyl]isoindole-1,3-dione dibromide?

2-[4-[4-[2-[1-[4-(1,3-dioxoisoindol-2-yl)butyl]pyridin-1-ium-4-yl]ethyl]pyridin-1-ium-1-yl]butyl]isoindole-1,3-dione dibromide has a molecular weight of 748.52 g/mol, XLogP of -1.79, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[2-[1-[4-(1,3-dioxoisoindol-2-yl)butyl]pyridin-1-ium-4-yl]ethyl]pyridin-1-ium-1-yl]butyl]isoindole-1,3-dione dibromide is sourced from PubChem (CID 10676534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).