2-(8-bromooctyl)isoindole-1,3-dione;2-(8-piperidin-1-yloctyl)isoindole-1,3-dione

C37H50BrN3O4 — CID 19933508

About 2-(8-bromooctyl)isoindole-1,3-dione;2-(8-piperidin-1-yloctyl)isoindole-1,3-dione

2-(8-bromooctyl)isoindole-1,3-dione;2-(8-piperidin-1-yloctyl)isoindole-1,3-dione (PubChem CID 19933508) has the molecular formula C37H50BrN3O4 and a molecular weight of 680.73 g/mol. Its IUPAC name is 2-(8-bromooctyl)isoindole-1,3-dione;2-(8-piperidin-1-yloctyl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(8-bromooctyl)isoindole-1,3-dione;2-(8-piperidin-1-yloctyl)isoindole-1,3-dione
• PubChem CID: 19933508
• Molecular Formula: C37H50BrN3O4
• Molecular Weight: 680.73 g/mol
• Exact Mass: 679.30
• IUPAC Name: 2-(8-bromooctyl)isoindole-1,3-dione;2-(8-piperidin-1-yloctyl)isoindole-1,3-dione
• SMILES: O=C1c2ccccc2C(=O)N1CCCCCCCCBr.O=C1c2ccccc2C(=O)N1CCCCCCCCN1CCCCC1
• InChI: InChI=1S/C21H30N2O2.C16H20BrNO2/c24-20-18-12-6-7-13-19(18)21(25)23(20)17-11-4-2-1-3-8-14-22-15-9-5-10-16-22;17-11-7-3-1-2-4-8-12-18-15(19)13-9-5-6-10-14(13)16(18)20/h6-7,12-13H,1-5,8-11,14-17H2;5-6,9-10H,1-4,7-8,11-12H2
• InChIKey: RRVJVAKLLGDVDH-UHFFFAOYSA-N
• XLogP: 8.13
• TPSA: 78.00 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.73
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(8-bromooctyl)isoindole-1,3-dione;2-(8-piperidin-1-yloctyl)isoindole-1,3-dione?

The IUPAC name of 2-(8-bromooctyl)isoindole-1,3-dione;2-(8-piperidin-1-yloctyl)isoindole-1,3-dione (CID 19933508) is 2-(8-bromooctyl)isoindole-1,3-dione;2-(8-piperidin-1-yloctyl)isoindole-1,3-dione.

What is the SMILES notation for 2-(8-bromooctyl)isoindole-1,3-dione;2-(8-piperidin-1-yloctyl)isoindole-1,3-dione?

The canonical SMILES for 2-(8-bromooctyl)isoindole-1,3-dione;2-(8-piperidin-1-yloctyl)isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCCCCCCBr.O=C1c2ccccc2C(=O)N1CCCCCCCCN1CCCCC1.

What is the InChIKey of 2-(8-bromooctyl)isoindole-1,3-dione;2-(8-piperidin-1-yloctyl)isoindole-1,3-dione?

The InChIKey is RRVJVAKLLGDVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O2.C16H20BrNO2/c24-20-18-12-6-7-13-19(18)21(25)23(20)17-11-4-2-1-3-8-14-22-15-9-5-10-16-22;17-11-7-3-1-2-4-8-12-18-15(19)13-9-5-6-10-14(13)16(18)20/h6-7,12-13H,1-5,8-11,14-17H2;5-6,9-10H,1-4,7-8,11-12H2.

What are the key properties of 2-(8-bromooctyl)isoindole-1,3-dione;2-(8-piperidin-1-yloctyl)isoindole-1,3-dione?

2-(8-bromooctyl)isoindole-1,3-dione;2-(8-piperidin-1-yloctyl)isoindole-1,3-dione has a molecular weight of 680.73 g/mol, XLogP of 8.13, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(8-bromooctyl)isoindole-1,3-dione;2-(8-piperidin-1-yloctyl)isoindole-1,3-dione is sourced from PubChem (CID 19933508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).