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

C37H38Br2N4O4 — CID 10509353

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

2-[4-[4-[3-[1-[4-(1,3-dioxoisoindol-2-yl)butyl]pyridin-1-ium-4-yl]propyl]pyridin-1-ium-1-yl]butyl]isoindole-1,3-dione dibromide (PubChem CID 10509353) has the molecular formula C37H38Br2N4O4 and a molecular weight of 762.54 g/mol. Its IUPAC name is 2-[4-[4-[3-[1-[4-(1,3-dioxoisoindol-2-yl)butyl]pyridin-1-ium-4-yl]propyl]pyridin-1-ium-1-yl]butyl]isoindole-1,3-dione dibromide.

Molecular Properties

• Compound Name: 2-[4-[4-[3-[1-[4-(1,3-dioxoisoindol-2-yl)butyl]pyridin-1-ium-4-yl]propyl]pyridin-1-ium-1-yl]butyl]isoindole-1,3-dione dibromide
• PubChem CID: 10509353
• Molecular Formula: C37H38Br2N4O4
• Molecular Weight: 762.54 g/mol
• Exact Mass: 760.13
• IUPAC Name: 2-[4-[4-[3-[1-[4-(1,3-dioxoisoindol-2-yl)butyl]pyridin-1-ium-4-yl]propyl]pyridin-1-ium-1-yl]butyl]isoindole-1,3-dione dibromide
• SMILES: O=C1c2ccccc2C(=O)N1CCCC[n+]1ccc(CCCc2cc[n+](CCCCN3C(=O)c4ccccc4C3=O)cc2)cc1.[Br-].[Br-]
• InChI: InChI=1S/C37H38N4O4.2BrH/c42-34-30-12-1-2-13-31(30)35(43)40(34)22-7-5-20-38-24-16-28(17-25-38)10-9-11-29-18-26-39(27-19-29)21-6-8-23-41-36(44)32-14-3-4-15-33(32)37(41)45;;/h1-4,12-19,24-27H,5-11,20-23H2;2*1H/q+2;;/p-2
• InChIKey: UNZDNRJFSXDVCP-UHFFFAOYSA-L
• XLogP: -1.40
• TPSA: 82.52 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	762.54
LogP ≤ 5	-1.40
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-[3-[1-[4-(1,3-dioxoisoindol-2-yl)butyl]pyridin-1-ium-4-yl]propyl]pyridin-1-ium-1-yl]butyl]isoindole-1,3-dione dibromide?

The IUPAC name of 2-[4-[4-[3-[1-[4-(1,3-dioxoisoindol-2-yl)butyl]pyridin-1-ium-4-yl]propyl]pyridin-1-ium-1-yl]butyl]isoindole-1,3-dione dibromide (CID 10509353) is 2-[4-[4-[3-[1-[4-(1,3-dioxoisoindol-2-yl)butyl]pyridin-1-ium-4-yl]propyl]pyridin-1-ium-1-yl]butyl]isoindole-1,3-dione dibromide.

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

The canonical SMILES for 2-[4-[4-[3-[1-[4-(1,3-dioxoisoindol-2-yl)butyl]pyridin-1-ium-4-yl]propyl]pyridin-1-ium-1-yl]butyl]isoindole-1,3-dione dibromide is O=C1c2ccccc2C(=O)N1CCCC[n+]1ccc(CCCc2cc[n+](CCCCN3C(=O)c4ccccc4C3=O)cc2)cc1.[Br-].[Br-].

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

The InChIKey is UNZDNRJFSXDVCP-UHFFFAOYSA-L. The full InChI is InChI=1S/C37H38N4O4.2BrH/c42-34-30-12-1-2-13-31(30)35(43)40(34)22-7-5-20-38-24-16-28(17-25-38)10-9-11-29-18-26-39(27-19-29)21-6-8-23-41-36(44)32-14-3-4-15-33(32)37(41)45;;/h1-4,12-19,24-27H,5-11,20-23H2;2*1H/q+2;;/p-2.

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

2-[4-[4-[3-[1-[4-(1,3-dioxoisoindol-2-yl)butyl]pyridin-1-ium-4-yl]propyl]pyridin-1-ium-1-yl]butyl]isoindole-1,3-dione dibromide has a molecular weight of 762.54 g/mol, XLogP of -1.40, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[3-[1-[4-(1,3-dioxoisoindol-2-yl)butyl]pyridin-1-ium-4-yl]propyl]pyridin-1-ium-1-yl]butyl]isoindole-1,3-dione dibromide is sourced from PubChem (CID 10509353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).