4-(1,3-dioxoisoindol-2-yl)butyl-tris[3-(1,3-dioxoisoindol-2-yl)propyl]azanium iodide

C45H42IN5O8 — CID 10102249

About 4-(1,3-dioxoisoindol-2-yl)butyl-tris[3-(1,3-dioxoisoindol-2-yl)propyl]azanium iodide

4-(1,3-dioxoisoindol-2-yl)butyl-tris[3-(1,3-dioxoisoindol-2-yl)propyl]azanium iodide (PubChem CID 10102249) has the molecular formula C45H42IN5O8 and a molecular weight of 907.76 g/mol. Its IUPAC name is 4-(1,3-dioxoisoindol-2-yl)butyl-tris[3-(1,3-dioxoisoindol-2-yl)propyl]azanium iodide.

Molecular Properties

• Compound Name: 4-(1,3-dioxoisoindol-2-yl)butyl-tris[3-(1,3-dioxoisoindol-2-yl)propyl]azanium iodide
• PubChem CID: 10102249
• Molecular Formula: C45H42IN5O8
• Molecular Weight: 907.76 g/mol
• Exact Mass: 907.21
• IUPAC Name: 4-(1,3-dioxoisoindol-2-yl)butyl-tris[3-(1,3-dioxoisoindol-2-yl)propyl]azanium iodide
• SMILES: O=C1c2ccccc2C(=O)N1CCCC[N+](CCCN1C(=O)c2ccccc2C1=O)(CCCN1C(=O)c2ccccc2C1=O)CCCN1C(=O)c2ccccc2C1=O.[I-]
• InChI: InChI=1S/C45H42N5O8.HI/c51-38-30-14-1-2-15-31(30)39(52)46(38)22-9-10-26-50(27-11-23-47-40(53)32-16-3-4-17-33(32)41(47)54,28-12-24-48-42(55)34-18-5-6-19-35(34)43(48)56)29-13-25-49-44(57)36-20-7-8-21-37(36)45(49)58;/h1-8,14-21H,9-13,22-29H2;1H/q+1;/p-1
• InChIKey: QKJONFDXJPXFAD-UHFFFAOYSA-M
• XLogP: 1.94
• TPSA: 149.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	907.76
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxoisoindol-2-yl)butyl-tris[3-(1,3-dioxoisoindol-2-yl)propyl]azanium iodide?

The IUPAC name of 4-(1,3-dioxoisoindol-2-yl)butyl-tris[3-(1,3-dioxoisoindol-2-yl)propyl]azanium iodide (CID 10102249) is 4-(1,3-dioxoisoindol-2-yl)butyl-tris[3-(1,3-dioxoisoindol-2-yl)propyl]azanium iodide.

What is the SMILES notation for 4-(1,3-dioxoisoindol-2-yl)butyl-tris[3-(1,3-dioxoisoindol-2-yl)propyl]azanium iodide?

The canonical SMILES for 4-(1,3-dioxoisoindol-2-yl)butyl-tris[3-(1,3-dioxoisoindol-2-yl)propyl]azanium iodide is O=C1c2ccccc2C(=O)N1CCCC[N+](CCCN1C(=O)c2ccccc2C1=O)(CCCN1C(=O)c2ccccc2C1=O)CCCN1C(=O)c2ccccc2C1=O.[I-].

What is the InChIKey of 4-(1,3-dioxoisoindol-2-yl)butyl-tris[3-(1,3-dioxoisoindol-2-yl)propyl]azanium iodide?

The InChIKey is QKJONFDXJPXFAD-UHFFFAOYSA-M. The full InChI is InChI=1S/C45H42N5O8.HI/c51-38-30-14-1-2-15-31(30)39(52)46(38)22-9-10-26-50(27-11-23-47-40(53)32-16-3-4-17-33(32)41(47)54,28-12-24-48-42(55)34-18-5-6-19-35(34)43(48)56)29-13-25-49-44(57)36-20-7-8-21-37(36)45(49)58;/h1-8,14-21H,9-13,22-29H2;1H/q+1;/p-1.

What are the key properties of 4-(1,3-dioxoisoindol-2-yl)butyl-tris[3-(1,3-dioxoisoindol-2-yl)propyl]azanium iodide?

4-(1,3-dioxoisoindol-2-yl)butyl-tris[3-(1,3-dioxoisoindol-2-yl)propyl]azanium iodide has a molecular weight of 907.76 g/mol, XLogP of 1.94, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,3-dioxoisoindol-2-yl)butyl-tris[3-(1,3-dioxoisoindol-2-yl)propyl]azanium iodide is sourced from PubChem (CID 10102249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).