2-[3-[3-[3-[[3-[2-(2-heptylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]-[2-[2-[[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]-[3-[2-(2-nonylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]ethylamino]ethyl]amino]propylamino]propyl-[3-[2-(2-nonylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-octylsulfanylpropanoate

C93H173N5O20S5 — CID 174167701

About 2-[3-[3-[3-[[3-[2-(2-heptylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]-[2-[2-[[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]-[3-[2-(2-nonylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]ethylamino]ethyl]amino]propylamino]propyl-[3-[2-(2-nonylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-octylsulfanylpropanoate

2-[3-[3-[3-[[3-[2-(2-heptylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]-[2-[2-[[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]-[3-[2-(2-nonylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]ethylamino]ethyl]amino]propylamino]propyl-[3-[2-(2-nonylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-octylsulfanylpropanoate (PubChem CID 174167701) has the molecular formula C93H173N5O20S5 and a molecular weight of 1841.76 g/mol. Its IUPAC name is 2-[3-[3-[3-[[3-[2-(2-heptylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]-[2-[2-[[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]-[3-[2-(2-nonylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]ethylamino]ethyl]amino]propylamino]propyl-[3-[2-(2-nonylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-octylsulfanylpropanoate.

Molecular Properties

• Compound Name: 2-[3-[3-[3-[[3-[2-(2-heptylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]-[2-[2-[[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]-[3-[2-(2-nonylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]ethylamino]ethyl]amino]propylamino]propyl-[3-[2-(2-nonylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-octylsulfanylpropanoate
• PubChem CID: 174167701
• Molecular Formula: C93H173N5O20S5
• Molecular Weight: 1841.76 g/mol
• Exact Mass: 1840.13
• IUPAC Name: 2-[3-[3-[3-[[3-[2-(2-heptylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]-[2-[2-[[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]-[3-[2-(2-nonylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]ethylamino]ethyl]amino]propylamino]propyl-[3-[2-(2-nonylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-octylsulfanylpropanoate
• SMILES: CCCCCCCCCSC(C)C(=O)OCCOC(=O)CCN(CCCNCCCN(CCNCCN(CCC(=O)OCCOC(=O)C(C)CSCCCCCCCC)CCC(=O)OCCOC(=O)C(C)SCCCCCCCCC)CCC(=O)OCCOC(=O)C(C)SCCCCCCC)CCC(=O)OCCOC(=O)C(C)CSCCCCCCCC
• InChI: InChI=1S/C93H173N5O20S5/c1-11-16-21-26-30-35-40-75-122-82(9)92(107)116-69-64-111-85(100)45-56-96(55-44-84(99)109-62-67-114-89(104)79(6)77-119-72-37-33-28-23-18-13-3)53-42-49-94-50-43-54-97(57-46-86(101)112-65-70-117-91(106)81(8)121-74-39-32-25-20-15-5)60-51-95-52-61-98(58-47-87(102)110-63-68-115-90(105)80(7)78-120-73-38-34-29-24-19-14-4)59-48-88(103)113-66-71-118-93(108)83(10)123-76-41-36-31-27-22-17-12-2/h79-83,94-95H,11-78H2,1-10H3
• InChIKey: WJKWCRNCMAUKDN-UHFFFAOYSA-N
• XLogP: 17.53
• TPSA: 296.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 30
• Rotatable Bonds: 92
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1841.76
LogP ≤ 5	17.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	30

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-[3-[[3-[2-(2-heptylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]-[2-[2-[[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]-[3-[2-(2-nonylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]ethylamino]ethyl]amino]propylamino]propyl-[3-[2-(2-nonylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-octylsulfanylpropanoate?

The IUPAC name of 2-[3-[3-[3-[[3-[2-(2-heptylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]-[2-[2-[[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]-[3-[2-(2-nonylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]ethylamino]ethyl]amino]propylamino]propyl-[3-[2-(2-nonylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-octylsulfanylpropanoate (CID 174167701) is 2-[3-[3-[3-[[3-[2-(2-heptylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]-[2-[2-[[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]-[3-[2-(2-nonylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]ethylamino]ethyl]amino]propylamino]propyl-[3-[2-(2-nonylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-octylsulfanylpropanoate.

What is the SMILES notation for 2-[3-[3-[3-[[3-[2-(2-heptylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]-[2-[2-[[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]-[3-[2-(2-nonylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]ethylamino]ethyl]amino]propylamino]propyl-[3-[2-(2-nonylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-octylsulfanylpropanoate?

The canonical SMILES for 2-[3-[3-[3-[[3-[2-(2-heptylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]-[2-[2-[[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]-[3-[2-(2-nonylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]ethylamino]ethyl]amino]propylamino]propyl-[3-[2-(2-nonylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-octylsulfanylpropanoate is CCCCCCCCCSC(C)C(=O)OCCOC(=O)CCN(CCCNCCCN(CCNCCN(CCC(=O)OCCOC(=O)C(C)CSCCCCCCCC)CCC(=O)OCCOC(=O)C(C)SCCCCCCCCC)CCC(=O)OCCOC(=O)C(C)SCCCCCCC)CCC(=O)OCCOC(=O)C(C)CSCCCCCCCC.

What is the InChIKey of 2-[3-[3-[3-[[3-[2-(2-heptylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]-[2-[2-[[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]-[3-[2-(2-nonylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]ethylamino]ethyl]amino]propylamino]propyl-[3-[2-(2-nonylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-octylsulfanylpropanoate?

The InChIKey is WJKWCRNCMAUKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C93H173N5O20S5/c1-11-16-21-26-30-35-40-75-122-82(9)92(107)116-69-64-111-85(100)45-56-96(55-44-84(99)109-62-67-114-89(104)79(6)77-119-72-37-33-28-23-18-13-3)53-42-49-94-50-43-54-97(57-46-86(101)112-65-70-117-91(106)81(8)121-74-39-32-25-20-15-5)60-51-95-52-61-98(58-47-87(102)110-63-68-115-90(105)80(7)78-120-73-38-34-29-24-19-14-4)59-48-88(103)113-66-71-118-93(108)83(10)123-76-41-36-31-27-22-17-12-2/h79-83,94-95H,11-78H2,1-10H3.

What are the key properties of 2-[3-[3-[3-[[3-[2-(2-heptylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]-[2-[2-[[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]-[3-[2-(2-nonylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]ethylamino]ethyl]amino]propylamino]propyl-[3-[2-(2-nonylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-octylsulfanylpropanoate?

2-[3-[3-[3-[[3-[2-(2-heptylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]-[2-[2-[[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]-[3-[2-(2-nonylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]ethylamino]ethyl]amino]propylamino]propyl-[3-[2-(2-nonylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-octylsulfanylpropanoate has a molecular weight of 1841.76 g/mol, XLogP of 17.53, 92 rotatable bonds, 2 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[3-[[3-[2-(2-heptylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]-[2-[2-[[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]-[3-[2-(2-nonylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]ethylamino]ethyl]amino]propylamino]propyl-[3-[2-(2-nonylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-octylsulfanylpropanoate is sourced from PubChem (CID 174167701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).