2-[5-[2-[4-[bis(2-hydroxydecyl)amino]butanoyloxy]ethyl]-3,6-dioxopiperazin-2-yl]ethyl 4-[bis(2-hydroxydecyl)amino]butanoate

C56H108N4O10 — CID 153315865

About 2-[5-[2-[4-[bis(2-hydroxydecyl)amino]butanoyloxy]ethyl]-3,6-dioxopiperazin-2-yl]ethyl 4-[bis(2-hydroxydecyl)amino]butanoate

2-[5-[2-[4-[bis(2-hydroxydecyl)amino]butanoyloxy]ethyl]-3,6-dioxopiperazin-2-yl]ethyl 4-[bis(2-hydroxydecyl)amino]butanoate (PubChem CID 153315865) has the molecular formula C56H108N4O10 and a molecular weight of 997.50 g/mol. Its IUPAC name is 2-[5-[2-[4-[bis(2-hydroxydecyl)amino]butanoyloxy]ethyl]-3,6-dioxopiperazin-2-yl]ethyl 4-[bis(2-hydroxydecyl)amino]butanoate.

Molecular Properties

• Compound Name: 2-[5-[2-[4-[bis(2-hydroxydecyl)amino]butanoyloxy]ethyl]-3,6-dioxopiperazin-2-yl]ethyl 4-[bis(2-hydroxydecyl)amino]butanoate
• PubChem CID: 153315865
• Molecular Formula: C56H108N4O10
• Molecular Weight: 997.50 g/mol
• Exact Mass: 996.81
• IUPAC Name: 2-[5-[2-[4-[bis(2-hydroxydecyl)amino]butanoyloxy]ethyl]-3,6-dioxopiperazin-2-yl]ethyl 4-[bis(2-hydroxydecyl)amino]butanoate
• SMILES: CCCCCCCCC(O)CN(CCCC(=O)OCCC1NC(=O)C(CCOC(=O)CCCN(CC(O)CCCCCCCC)CC(O)CCCCCCCC)NC1=O)CC(O)CCCCCCCC
• InChI: InChI=1S/C56H108N4O10/c1-5-9-13-17-21-25-31-47(61)43-59(44-48(62)32-26-22-18-14-10-6-2)39-29-35-53(65)69-41-37-51-55(67)58-52(56(68)57-51)38-42-70-54(66)36-30-40-60(45-49(63)33-27-23-19-15-11-7-3)46-50(64)34-28-24-20-16-12-8-4/h47-52,61-64H,5-46H2,1-4H3,(H,57,68)(H,58,67)
• InChIKey: PKGGHWUNRQPXOQ-UHFFFAOYSA-N
• XLogP: 9.45
• TPSA: 198.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 50
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	997.50
LogP ≤ 5	9.45
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[4-[bis(2-hydroxydecyl)amino]butanoyloxy]ethyl]-3,6-dioxopiperazin-2-yl]ethyl 4-[bis(2-hydroxydecyl)amino]butanoate?

The IUPAC name of 2-[5-[2-[4-[bis(2-hydroxydecyl)amino]butanoyloxy]ethyl]-3,6-dioxopiperazin-2-yl]ethyl 4-[bis(2-hydroxydecyl)amino]butanoate (CID 153315865) is 2-[5-[2-[4-[bis(2-hydroxydecyl)amino]butanoyloxy]ethyl]-3,6-dioxopiperazin-2-yl]ethyl 4-[bis(2-hydroxydecyl)amino]butanoate.

What is the SMILES notation for 2-[5-[2-[4-[bis(2-hydroxydecyl)amino]butanoyloxy]ethyl]-3,6-dioxopiperazin-2-yl]ethyl 4-[bis(2-hydroxydecyl)amino]butanoate?

The canonical SMILES for 2-[5-[2-[4-[bis(2-hydroxydecyl)amino]butanoyloxy]ethyl]-3,6-dioxopiperazin-2-yl]ethyl 4-[bis(2-hydroxydecyl)amino]butanoate is CCCCCCCCC(O)CN(CCCC(=O)OCCC1NC(=O)C(CCOC(=O)CCCN(CC(O)CCCCCCCC)CC(O)CCCCCCCC)NC1=O)CC(O)CCCCCCCC.

What is the InChIKey of 2-[5-[2-[4-[bis(2-hydroxydecyl)amino]butanoyloxy]ethyl]-3,6-dioxopiperazin-2-yl]ethyl 4-[bis(2-hydroxydecyl)amino]butanoate?

The InChIKey is PKGGHWUNRQPXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H108N4O10/c1-5-9-13-17-21-25-31-47(61)43-59(44-48(62)32-26-22-18-14-10-6-2)39-29-35-53(65)69-41-37-51-55(67)58-52(56(68)57-51)38-42-70-54(66)36-30-40-60(45-49(63)33-27-23-19-15-11-7-3)46-50(64)34-28-24-20-16-12-8-4/h47-52,61-64H,5-46H2,1-4H3,(H,57,68)(H,58,67).

What are the key properties of 2-[5-[2-[4-[bis(2-hydroxydecyl)amino]butanoyloxy]ethyl]-3,6-dioxopiperazin-2-yl]ethyl 4-[bis(2-hydroxydecyl)amino]butanoate?

2-[5-[2-[4-[bis(2-hydroxydecyl)amino]butanoyloxy]ethyl]-3,6-dioxopiperazin-2-yl]ethyl 4-[bis(2-hydroxydecyl)amino]butanoate has a molecular weight of 997.50 g/mol, XLogP of 9.45, 50 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-[4-[bis(2-hydroxydecyl)amino]butanoyloxy]ethyl]-3,6-dioxopiperazin-2-yl]ethyl 4-[bis(2-hydroxydecyl)amino]butanoate is sourced from PubChem (CID 153315865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).