2-[3-[2-[bis[2-[bis[3-[2-(3-hexylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethyl]amino]ethyl-[3-[2-(3-hexylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 3-hexylsulfanyl-2-methylpropanoate

C96H174N4O24S6 — CID 169068855

About 2-[3-[2-[bis[2-[bis[3-[2-(3-hexylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethyl]amino]ethyl-[3-[2-(3-hexylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 3-hexylsulfanyl-2-methylpropanoate

2-[3-[2-[bis[2-[bis[3-[2-(3-hexylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethyl]amino]ethyl-[3-[2-(3-hexylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 3-hexylsulfanyl-2-methylpropanoate (PubChem CID 169068855) has the molecular formula C96H174N4O24S6 and a molecular weight of 1960.85 g/mol. Its IUPAC name is 2-[3-[2-[bis[2-[bis[3-[2-(3-hexylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethyl]amino]ethyl-[3-[2-(3-hexylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 3-hexylsulfanyl-2-methylpropanoate.

Molecular Properties

• Compound Name: 2-[3-[2-[bis[2-[bis[3-[2-(3-hexylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethyl]amino]ethyl-[3-[2-(3-hexylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 3-hexylsulfanyl-2-methylpropanoate
• PubChem CID: 169068855
• Molecular Formula: C96H174N4O24S6
• Molecular Weight: 1960.85 g/mol
• Exact Mass: 1959.08
• IUPAC Name: 2-[3-[2-[bis[2-[bis[3-[2-(3-hexylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethyl]amino]ethyl-[3-[2-(3-hexylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 3-hexylsulfanyl-2-methylpropanoate
• SMILES: CCCCCCSCC(C)C(=O)OCCOC(=O)CCN(CCC(=O)OCCOC(=O)C(C)CSCCCCCC)CCN(CCN(CCC(=O)OCCOC(=O)C(C)CSCCCCCC)CCC(=O)OCCOC(=O)C(C)CSCCCCCC)CCN(CCC(=O)OCCOC(=O)C(C)CSCCCCCC)CCC(=O)OCCOC(=O)C(C)CSCCCCCC
• InChI: InChI=1S/C96H174N4O24S6/c1-13-19-25-31-67-125-73-79(7)91(107)119-61-55-113-85(101)37-43-97(44-38-86(102)114-56-62-120-92(108)80(8)74-126-68-32-26-20-14-2)49-52-100(53-50-98(45-39-87(103)115-57-63-121-93(109)81(9)75-127-69-33-27-21-15-3)46-40-88(104)116-58-64-122-94(110)82(10)76-128-70-34-28-22-16-4)54-51-99(47-41-89(105)117-59-65-123-95(111)83(11)77-129-71-35-29-23-17-5)48-42-90(106)118-60-66-124-96(112)84(12)78-130-72-36-30-24-18-6/h79-84H,13-78H2,1-12H3
• InChIKey: SCQPHIJELWPIPU-UHFFFAOYSA-N
• XLogP: 16.75
• TPSA: 328.56 Ų
• H-Bond Acceptors: 34
• Rotatable Bonds: 93
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1960.85
LogP ≤ 5	16.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	34

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-(3-hexylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethyl]amino]ethyl-[3-[2-(3-hexylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 3-hexylsulfanyl-2-methylpropanoate?

The IUPAC name of 2-[3-[2-[bis[2-[bis[3-[2-(3-hexylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethyl]amino]ethyl-[3-[2-(3-hexylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 3-hexylsulfanyl-2-methylpropanoate (CID 169068855) is 2-[3-[2-[bis[2-[bis[3-[2-(3-hexylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethyl]amino]ethyl-[3-[2-(3-hexylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 3-hexylsulfanyl-2-methylpropanoate.

What is the SMILES notation for 2-[3-[2-[bis[2-[bis[3-[2-(3-hexylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethyl]amino]ethyl-[3-[2-(3-hexylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 3-hexylsulfanyl-2-methylpropanoate?

The canonical SMILES for 2-[3-[2-[bis[2-[bis[3-[2-(3-hexylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethyl]amino]ethyl-[3-[2-(3-hexylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 3-hexylsulfanyl-2-methylpropanoate is CCCCCCSCC(C)C(=O)OCCOC(=O)CCN(CCC(=O)OCCOC(=O)C(C)CSCCCCCC)CCN(CCN(CCC(=O)OCCOC(=O)C(C)CSCCCCCC)CCC(=O)OCCOC(=O)C(C)CSCCCCCC)CCN(CCC(=O)OCCOC(=O)C(C)CSCCCCCC)CCC(=O)OCCOC(=O)C(C)CSCCCCCC.

What is the InChIKey of 2-[3-[2-[bis[2-[bis[3-[2-(3-hexylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethyl]amino]ethyl-[3-[2-(3-hexylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 3-hexylsulfanyl-2-methylpropanoate?

The InChIKey is SCQPHIJELWPIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H174N4O24S6/c1-13-19-25-31-67-125-73-79(7)91(107)119-61-55-113-85(101)37-43-97(44-38-86(102)114-56-62-120-92(108)80(8)74-126-68-32-26-20-14-2)49-52-100(53-50-98(45-39-87(103)115-57-63-121-93(109)81(9)75-127-69-33-27-21-15-3)46-40-88(104)116-58-64-122-94(110)82(10)76-128-70-34-28-22-16-4)54-51-99(47-41-89(105)117-59-65-123-95(111)83(11)77-129-71-35-29-23-17-5)48-42-90(106)118-60-66-124-96(112)84(12)78-130-72-36-30-24-18-6/h79-84H,13-78H2,1-12H3.

What are the key properties of 2-[3-[2-[bis[2-[bis[3-[2-(3-hexylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethyl]amino]ethyl-[3-[2-(3-hexylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 3-hexylsulfanyl-2-methylpropanoate?

2-[3-[2-[bis[2-[bis[3-[2-(3-hexylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethyl]amino]ethyl-[3-[2-(3-hexylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 3-hexylsulfanyl-2-methylpropanoate has a molecular weight of 1960.85 g/mol, XLogP of 16.75, 93 rotatable bonds, 0 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[bis[2-[bis[3-[2-(3-hexylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethyl]amino]ethyl-[3-[2-(3-hexylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 3-hexylsulfanyl-2-methylpropanoate is sourced from PubChem (CID 169068855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).