6-[4-(10-bromodecyl)piperazin-1-yl]-2-butylbenzo[de]isoquinoline-1,3-dione

C30H42BrN3O2 — CID 102440122

About 6-[4-(10-bromodecyl)piperazin-1-yl]-2-butylbenzo[de]isoquinoline-1,3-dione

6-[4-(10-bromodecyl)piperazin-1-yl]-2-butylbenzo[de]isoquinoline-1,3-dione (PubChem CID 102440122) has the molecular formula C30H42BrN3O2 and a molecular weight of 556.59 g/mol. Its IUPAC name is 6-[4-(10-bromodecyl)piperazin-1-yl]-2-butylbenzo[de]isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 6-[4-(10-bromodecyl)piperazin-1-yl]-2-butylbenzo[de]isoquinoline-1,3-dione
• PubChem CID: 102440122
• Molecular Formula: C30H42BrN3O2
• Molecular Weight: 556.59 g/mol
• Exact Mass: 555.25
• IUPAC Name: 6-[4-(10-bromodecyl)piperazin-1-yl]-2-butylbenzo[de]isoquinoline-1,3-dione
• SMILES: CCCCN1C(=O)c2cccc3c(N4CCN(CCCCCCCCCCBr)CC4)ccc(c23)C1=O
• InChI: InChI=1S/C30H42BrN3O2/c1-2-3-19-34-29(35)25-14-12-13-24-27(16-15-26(28(24)25)30(34)36)33-22-20-32(21-23-33)18-11-9-7-5-4-6-8-10-17-31/h12-16H,2-11,17-23H2,1H3
• InChIKey: ZKXIQUNZPMRTFQ-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 43.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.59
LogP ≤ 5	6.87
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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-(10-bromodecyl)piperazin-1-yl]-2-butylbenzo[de]isoquinoline-1,3-dione?

The IUPAC name of 6-[4-(10-bromodecyl)piperazin-1-yl]-2-butylbenzo[de]isoquinoline-1,3-dione (CID 102440122) is 6-[4-(10-bromodecyl)piperazin-1-yl]-2-butylbenzo[de]isoquinoline-1,3-dione.

What is the SMILES notation for 6-[4-(10-bromodecyl)piperazin-1-yl]-2-butylbenzo[de]isoquinoline-1,3-dione?

The canonical SMILES for 6-[4-(10-bromodecyl)piperazin-1-yl]-2-butylbenzo[de]isoquinoline-1,3-dione is CCCCN1C(=O)c2cccc3c(N4CCN(CCCCCCCCCCBr)CC4)ccc(c23)C1=O.

What is the InChIKey of 6-[4-(10-bromodecyl)piperazin-1-yl]-2-butylbenzo[de]isoquinoline-1,3-dione?

The InChIKey is ZKXIQUNZPMRTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42BrN3O2/c1-2-3-19-34-29(35)25-14-12-13-24-27(16-15-26(28(24)25)30(34)36)33-22-20-32(21-23-33)18-11-9-7-5-4-6-8-10-17-31/h12-16H,2-11,17-23H2,1H3.

What are the key properties of 6-[4-(10-bromodecyl)piperazin-1-yl]-2-butylbenzo[de]isoquinoline-1,3-dione?

6-[4-(10-bromodecyl)piperazin-1-yl]-2-butylbenzo[de]isoquinoline-1,3-dione has a molecular weight of 556.59 g/mol, XLogP of 6.87, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(10-bromodecyl)piperazin-1-yl]-2-butylbenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 102440122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).