[2-[3-[3-[4-[3-[bis[3-[3-hexanoyloxy-2-(hexanoyloxymethyl)propoxy]-3-oxopropyl]amino]propyl]piperazin-1-yl]propyl-[3-[3-hexanoyloxy-2-(hexanoyloxymethyl)propoxy]-3-oxopropyl]amino]propanoyloxymethyl]-3-hexanoyloxypropyl] hexanoate

C86H152N4O24 — CID 174306068

About [2-[3-[3-[4-[3-[bis[3-[3-hexanoyloxy-2-(hexanoyloxymethyl)propoxy]-3-oxopropyl]amino]propyl]piperazin-1-yl]propyl-[3-[3-hexanoyloxy-2-(hexanoyloxymethyl)propoxy]-3-oxopropyl]amino]propanoyloxymethyl]-3-hexanoyloxypropyl] hexanoate

[2-[3-[3-[4-[3-[bis[3-[3-hexanoyloxy-2-(hexanoyloxymethyl)propoxy]-3-oxopropyl]amino]propyl]piperazin-1-yl]propyl-[3-[3-hexanoyloxy-2-(hexanoyloxymethyl)propoxy]-3-oxopropyl]amino]propanoyloxymethyl]-3-hexanoyloxypropyl] hexanoate (PubChem CID 174306068) has the molecular formula C86H152N4O24 and a molecular weight of 1626.17 g/mol. Its IUPAC name is [2-[3-[3-[4-[3-[bis[3-[3-hexanoyloxy-2-(hexanoyloxymethyl)propoxy]-3-oxopropyl]amino]propyl]piperazin-1-yl]propyl-[3-[3-hexanoyloxy-2-(hexanoyloxymethyl)propoxy]-3-oxopropyl]amino]propanoyloxymethyl]-3-hexanoyloxypropyl] hexanoate.

Molecular Properties

• Compound Name: [2-[3-[3-[4-[3-[bis[3-[3-hexanoyloxy-2-(hexanoyloxymethyl)propoxy]-3-oxopropyl]amino]propyl]piperazin-1-yl]propyl-[3-[3-hexanoyloxy-2-(hexanoyloxymethyl)propoxy]-3-oxopropyl]amino]propanoyloxymethyl]-3-hexanoyloxypropyl] hexanoate
• PubChem CID: 174306068
• Molecular Formula: C86H152N4O24
• Molecular Weight: 1626.17 g/mol
• Exact Mass: 1625.08
• IUPAC Name: [2-[3-[3-[4-[3-[bis[3-[3-hexanoyloxy-2-(hexanoyloxymethyl)propoxy]-3-oxopropyl]amino]propyl]piperazin-1-yl]propyl-[3-[3-hexanoyloxy-2-(hexanoyloxymethyl)propoxy]-3-oxopropyl]amino]propanoyloxymethyl]-3-hexanoyloxypropyl] hexanoate
• SMILES: CCCCCC(=O)OCC(COC(=O)CCCCC)COC(=O)CCN(CCCN1CCN(CCCN(CCC(=O)OCC(COC(=O)CCCCC)COC(=O)CCCCC)CCC(=O)OCC(COC(=O)CCCCC)COC(=O)CCCCC)CC1)CCC(=O)OCC(COC(=O)CCCCC)COC(=O)CCCCC
• InChI: InChI=1S/C86H152N4O24/c1-9-17-25-35-75(91)103-59-71(60-104-76(92)36-26-18-10-2)67-111-83(99)43-51-87(52-44-84(100)112-68-72(61-105-77(93)37-27-19-11-3)62-106-78(94)38-28-20-12-4)47-33-49-89-55-57-90(58-56-89)50-34-48-88(53-45-85(101)113-69-73(63-107-79(95)39-29-21-13-5)64-108-80(96)40-30-22-14-6)54-46-86(102)114-70-74(65-109-81(97)41-31-23-15-7)66-110-82(98)42-32-24-16-8/h71-74H,9-70H2,1-8H3
• InChIKey: KVGUGYQYPUGXPH-UHFFFAOYSA-N
• XLogP: 13.17
• TPSA: 328.56 Ų
• H-Bond Acceptors: 28
• Rotatable Bonds: 76
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1626.17
LogP ≤ 5	13.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[3-[3-[4-[3-[bis[3-[3-hexanoyloxy-2-(hexanoyloxymethyl)propoxy]-3-oxopropyl]amino]propyl]piperazin-1-yl]propyl-[3-[3-hexanoyloxy-2-(hexanoyloxymethyl)propoxy]-3-oxopropyl]amino]propanoyloxymethyl]-3-hexanoyloxypropyl] hexanoate?

The IUPAC name of [2-[3-[3-[4-[3-[bis[3-[3-hexanoyloxy-2-(hexanoyloxymethyl)propoxy]-3-oxopropyl]amino]propyl]piperazin-1-yl]propyl-[3-[3-hexanoyloxy-2-(hexanoyloxymethyl)propoxy]-3-oxopropyl]amino]propanoyloxymethyl]-3-hexanoyloxypropyl] hexanoate (CID 174306068) is [2-[3-[3-[4-[3-[bis[3-[3-hexanoyloxy-2-(hexanoyloxymethyl)propoxy]-3-oxopropyl]amino]propyl]piperazin-1-yl]propyl-[3-[3-hexanoyloxy-2-(hexanoyloxymethyl)propoxy]-3-oxopropyl]amino]propanoyloxymethyl]-3-hexanoyloxypropyl] hexanoate.

What is the SMILES notation for [2-[3-[3-[4-[3-[bis[3-[3-hexanoyloxy-2-(hexanoyloxymethyl)propoxy]-3-oxopropyl]amino]propyl]piperazin-1-yl]propyl-[3-[3-hexanoyloxy-2-(hexanoyloxymethyl)propoxy]-3-oxopropyl]amino]propanoyloxymethyl]-3-hexanoyloxypropyl] hexanoate?

The canonical SMILES for [2-[3-[3-[4-[3-[bis[3-[3-hexanoyloxy-2-(hexanoyloxymethyl)propoxy]-3-oxopropyl]amino]propyl]piperazin-1-yl]propyl-[3-[3-hexanoyloxy-2-(hexanoyloxymethyl)propoxy]-3-oxopropyl]amino]propanoyloxymethyl]-3-hexanoyloxypropyl] hexanoate is CCCCCC(=O)OCC(COC(=O)CCCCC)COC(=O)CCN(CCCN1CCN(CCCN(CCC(=O)OCC(COC(=O)CCCCC)COC(=O)CCCCC)CCC(=O)OCC(COC(=O)CCCCC)COC(=O)CCCCC)CC1)CCC(=O)OCC(COC(=O)CCCCC)COC(=O)CCCCC.

What is the InChIKey of [2-[3-[3-[4-[3-[bis[3-[3-hexanoyloxy-2-(hexanoyloxymethyl)propoxy]-3-oxopropyl]amino]propyl]piperazin-1-yl]propyl-[3-[3-hexanoyloxy-2-(hexanoyloxymethyl)propoxy]-3-oxopropyl]amino]propanoyloxymethyl]-3-hexanoyloxypropyl] hexanoate?

The InChIKey is KVGUGYQYPUGXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H152N4O24/c1-9-17-25-35-75(91)103-59-71(60-104-76(92)36-26-18-10-2)67-111-83(99)43-51-87(52-44-84(100)112-68-72(61-105-77(93)37-27-19-11-3)62-106-78(94)38-28-20-12-4)47-33-49-89-55-57-90(58-56-89)50-34-48-88(53-45-85(101)113-69-73(63-107-79(95)39-29-21-13-5)64-108-80(96)40-30-22-14-6)54-46-86(102)114-70-74(65-109-81(97)41-31-23-15-7)66-110-82(98)42-32-24-16-8/h71-74H,9-70H2,1-8H3.

What are the key properties of [2-[3-[3-[4-[3-[bis[3-[3-hexanoyloxy-2-(hexanoyloxymethyl)propoxy]-3-oxopropyl]amino]propyl]piperazin-1-yl]propyl-[3-[3-hexanoyloxy-2-(hexanoyloxymethyl)propoxy]-3-oxopropyl]amino]propanoyloxymethyl]-3-hexanoyloxypropyl] hexanoate?

[2-[3-[3-[4-[3-[bis[3-[3-hexanoyloxy-2-(hexanoyloxymethyl)propoxy]-3-oxopropyl]amino]propyl]piperazin-1-yl]propyl-[3-[3-hexanoyloxy-2-(hexanoyloxymethyl)propoxy]-3-oxopropyl]amino]propanoyloxymethyl]-3-hexanoyloxypropyl] hexanoate has a molecular weight of 1626.17 g/mol, XLogP of 13.17, 76 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-[3-[4-[3-[bis[3-[3-hexanoyloxy-2-(hexanoyloxymethyl)propoxy]-3-oxopropyl]amino]propyl]piperazin-1-yl]propyl-[3-[3-hexanoyloxy-2-(hexanoyloxymethyl)propoxy]-3-oxopropyl]amino]propanoyloxymethyl]-3-hexanoyloxypropyl] hexanoate is sourced from PubChem (CID 174306068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).