2-[3-[2-[bis[2-[bis[3-[2-(2-octylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]ethyl]amino]ethylamino]propanoyloxy]ethyl 2-octylsulfanylpropanoate

C86H158N4O20S5 — CID 171432365

About 2-[3-[2-[bis[2-[bis[3-[2-(2-octylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]ethyl]amino]ethylamino]propanoyloxy]ethyl 2-octylsulfanylpropanoate

2-[3-[2-[bis[2-[bis[3-[2-(2-octylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]ethyl]amino]ethylamino]propanoyloxy]ethyl 2-octylsulfanylpropanoate (PubChem CID 171432365) has the molecular formula C86H158N4O20S5 and a molecular weight of 1728.55 g/mol. Its IUPAC name is 2-[3-[2-[bis[2-[bis[3-[2-(2-octylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]ethyl]amino]ethylamino]propanoyloxy]ethyl 2-octylsulfanylpropanoate.

Molecular Properties

• Compound Name: 2-[3-[2-[bis[2-[bis[3-[2-(2-octylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]ethyl]amino]ethylamino]propanoyloxy]ethyl 2-octylsulfanylpropanoate
• PubChem CID: 171432365
• Molecular Formula: C86H158N4O20S5
• Molecular Weight: 1728.55 g/mol
• Exact Mass: 1727.01
• IUPAC Name: 2-[3-[2-[bis[2-[bis[3-[2-(2-octylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]ethyl]amino]ethylamino]propanoyloxy]ethyl 2-octylsulfanylpropanoate
• SMILES: CCCCCCCCSC(C)C(=O)OCCOC(=O)CCNCCN(CCN(CCC(=O)OCCOC(=O)C(C)SCCCCCCCC)CCC(=O)OCCOC(=O)C(C)SCCCCCCCC)CCN(CCC(=O)OCCOC(=O)C(C)SCCCCCCCC)CCC(=O)OCCOC(=O)C(C)SCCCCCCCC
• InChI: InChI=1S/C86H158N4O20S5/c1-11-16-21-26-31-36-67-111-72(6)82(96)106-62-57-101-77(91)41-46-87-47-52-90(55-53-88(48-42-78(92)102-58-63-107-83(97)73(7)112-68-37-32-27-22-17-12-2)49-43-79(93)103-59-64-108-84(98)74(8)113-69-38-33-28-23-18-13-3)56-54-89(50-44-80(94)104-60-65-109-85(99)75(9)114-70-39-34-29-24-19-14-4)51-45-81(95)105-61-66-110-86(100)76(10)115-71-40-35-30-25-20-15-5/h72-76,87H,11-71H2,1-10H3
• InChIKey: UJKMDJYBAISTSM-UHFFFAOYSA-N
• XLogP: 16.28
• TPSA: 284.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 29
• Rotatable Bonds: 84
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1728.55
LogP ≤ 5	16.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	29

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-[2-[bis[2-[bis[3-[2-(2-octylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]ethyl]amino]ethylamino]propanoyloxy]ethyl 2-octylsulfanylpropanoate?

The IUPAC name of 2-[3-[2-[bis[2-[bis[3-[2-(2-octylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]ethyl]amino]ethylamino]propanoyloxy]ethyl 2-octylsulfanylpropanoate (CID 171432365) is 2-[3-[2-[bis[2-[bis[3-[2-(2-octylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]ethyl]amino]ethylamino]propanoyloxy]ethyl 2-octylsulfanylpropanoate.

What is the SMILES notation for 2-[3-[2-[bis[2-[bis[3-[2-(2-octylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]ethyl]amino]ethylamino]propanoyloxy]ethyl 2-octylsulfanylpropanoate?

The canonical SMILES for 2-[3-[2-[bis[2-[bis[3-[2-(2-octylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]ethyl]amino]ethylamino]propanoyloxy]ethyl 2-octylsulfanylpropanoate is CCCCCCCCSC(C)C(=O)OCCOC(=O)CCNCCN(CCN(CCC(=O)OCCOC(=O)C(C)SCCCCCCCC)CCC(=O)OCCOC(=O)C(C)SCCCCCCCC)CCN(CCC(=O)OCCOC(=O)C(C)SCCCCCCCC)CCC(=O)OCCOC(=O)C(C)SCCCCCCCC.

What is the InChIKey of 2-[3-[2-[bis[2-[bis[3-[2-(2-octylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]ethyl]amino]ethylamino]propanoyloxy]ethyl 2-octylsulfanylpropanoate?

The InChIKey is UJKMDJYBAISTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H158N4O20S5/c1-11-16-21-26-31-36-67-111-72(6)82(96)106-62-57-101-77(91)41-46-87-47-52-90(55-53-88(48-42-78(92)102-58-63-107-83(97)73(7)112-68-37-32-27-22-17-12-2)49-43-79(93)103-59-64-108-84(98)74(8)113-69-38-33-28-23-18-13-3)56-54-89(50-44-80(94)104-60-65-109-85(99)75(9)114-70-39-34-29-24-19-14-4)51-45-81(95)105-61-66-110-86(100)76(10)115-71-40-35-30-25-20-15-5/h72-76,87H,11-71H2,1-10H3.

What are the key properties of 2-[3-[2-[bis[2-[bis[3-[2-(2-octylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]ethyl]amino]ethylamino]propanoyloxy]ethyl 2-octylsulfanylpropanoate?

2-[3-[2-[bis[2-[bis[3-[2-(2-octylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]ethyl]amino]ethylamino]propanoyloxy]ethyl 2-octylsulfanylpropanoate has a molecular weight of 1728.55 g/mol, XLogP of 16.28, 84 rotatable bonds, 1 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[bis[2-[bis[3-[2-(2-octylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]ethyl]amino]ethylamino]propanoyloxy]ethyl 2-octylsulfanylpropanoate is sourced from PubChem (CID 171432365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).