2-[3-[3-[bis[3-[2-(2-dodecylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]propyl-[3-[3-[bis[3-[2-(2-dodecylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]propylamino]propyl]amino]propanoyloxy]ethyl 2-dodecylsulfanylpropanoate

C109H204N4O20S5 — CID 171432387

About 2-[3-[3-[bis[3-[2-(2-dodecylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]propyl-[3-[3-[bis[3-[2-(2-dodecylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]propylamino]propyl]amino]propanoyloxy]ethyl 2-dodecylsulfanylpropanoate

2-[3-[3-[bis[3-[2-(2-dodecylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]propyl-[3-[3-[bis[3-[2-(2-dodecylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]propylamino]propyl]amino]propanoyloxy]ethyl 2-dodecylsulfanylpropanoate (PubChem CID 171432387) has the molecular formula C109H204N4O20S5 and a molecular weight of 2051.17 g/mol. Its IUPAC name is 2-[3-[3-[bis[3-[2-(2-dodecylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]propyl-[3-[3-[bis[3-[2-(2-dodecylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]propylamino]propyl]amino]propanoyloxy]ethyl 2-dodecylsulfanylpropanoate.

Molecular Properties

• Compound Name: 2-[3-[3-[bis[3-[2-(2-dodecylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]propyl-[3-[3-[bis[3-[2-(2-dodecylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]propylamino]propyl]amino]propanoyloxy]ethyl 2-dodecylsulfanylpropanoate
• PubChem CID: 171432387
• Molecular Formula: C109H204N4O20S5
• Molecular Weight: 2051.17 g/mol
• Exact Mass: 2049.37
• IUPAC Name: 2-[3-[3-[bis[3-[2-(2-dodecylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]propyl-[3-[3-[bis[3-[2-(2-dodecylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]propylamino]propyl]amino]propanoyloxy]ethyl 2-dodecylsulfanylpropanoate
• SMILES: CCCCCCCCCCCCSC(C)C(=O)OCCOC(=O)CCN(CCCNCCCN(CCC(=O)OCCOC(=O)C(C)SCCCCCCCCCCCC)CCC(=O)OCCOC(=O)C(C)SCCCCCCCCCCCC)CCCN(CCC(=O)OCCOC(=O)C(C)SCCCCCCCCCCCC)CCC(=O)OCCOC(=O)C(C)SCCCCCCCCCCCC
• InChI: InChI=1S/C109H204N4O20S5/c1-11-16-21-26-31-36-41-46-51-56-90-134-95(6)105(119)129-85-80-124-100(114)64-75-111(73-63-74-113(78-67-103(117)127-83-88-132-108(122)98(9)137-93-59-54-49-44-39-34-29-24-19-14-4)79-68-104(118)128-84-89-133-109(123)99(10)138-94-60-55-50-45-40-35-30-25-20-15-5)71-61-69-110-70-62-72-112(76-65-101(115)125-81-86-130-106(120)96(7)135-91-57-52-47-42-37-32-27-22-17-12-2)77-66-102(116)126-82-87-131-107(121)97(8)136-92-58-53-48-43-38-33-28-23-18-13-3/h95-99,110H,11-94H2,1-10H3
• InChIKey: WFOCYNFSCVQOQA-UHFFFAOYSA-N
• XLogP: 25.25
• TPSA: 284.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 29
• Rotatable Bonds: 107
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2051.17
LogP ≤ 5	25.25
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-[3-[bis[3-[2-(2-dodecylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]propyl-[3-[3-[bis[3-[2-(2-dodecylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]propylamino]propyl]amino]propanoyloxy]ethyl 2-dodecylsulfanylpropanoate?

The IUPAC name of 2-[3-[3-[bis[3-[2-(2-dodecylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]propyl-[3-[3-[bis[3-[2-(2-dodecylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]propylamino]propyl]amino]propanoyloxy]ethyl 2-dodecylsulfanylpropanoate (CID 171432387) is 2-[3-[3-[bis[3-[2-(2-dodecylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]propyl-[3-[3-[bis[3-[2-(2-dodecylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]propylamino]propyl]amino]propanoyloxy]ethyl 2-dodecylsulfanylpropanoate.

What is the SMILES notation for 2-[3-[3-[bis[3-[2-(2-dodecylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]propyl-[3-[3-[bis[3-[2-(2-dodecylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]propylamino]propyl]amino]propanoyloxy]ethyl 2-dodecylsulfanylpropanoate?

The canonical SMILES for 2-[3-[3-[bis[3-[2-(2-dodecylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]propyl-[3-[3-[bis[3-[2-(2-dodecylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]propylamino]propyl]amino]propanoyloxy]ethyl 2-dodecylsulfanylpropanoate is CCCCCCCCCCCCSC(C)C(=O)OCCOC(=O)CCN(CCCNCCCN(CCC(=O)OCCOC(=O)C(C)SCCCCCCCCCCCC)CCC(=O)OCCOC(=O)C(C)SCCCCCCCCCCCC)CCCN(CCC(=O)OCCOC(=O)C(C)SCCCCCCCCCCCC)CCC(=O)OCCOC(=O)C(C)SCCCCCCCCCCCC.

What is the InChIKey of 2-[3-[3-[bis[3-[2-(2-dodecylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]propyl-[3-[3-[bis[3-[2-(2-dodecylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]propylamino]propyl]amino]propanoyloxy]ethyl 2-dodecylsulfanylpropanoate?

The InChIKey is WFOCYNFSCVQOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C109H204N4O20S5/c1-11-16-21-26-31-36-41-46-51-56-90-134-95(6)105(119)129-85-80-124-100(114)64-75-111(73-63-74-113(78-67-103(117)127-83-88-132-108(122)98(9)137-93-59-54-49-44-39-34-29-24-19-14-4)79-68-104(118)128-84-89-133-109(123)99(10)138-94-60-55-50-45-40-35-30-25-20-15-5)71-61-69-110-70-62-72-112(76-65-101(115)125-81-86-130-106(120)96(7)135-91-57-52-47-42-37-32-27-22-17-12-2)77-66-102(116)126-82-87-131-107(121)97(8)136-92-58-53-48-43-38-33-28-23-18-13-3/h95-99,110H,11-94H2,1-10H3.

What are the key properties of 2-[3-[3-[bis[3-[2-(2-dodecylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]propyl-[3-[3-[bis[3-[2-(2-dodecylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]propylamino]propyl]amino]propanoyloxy]ethyl 2-dodecylsulfanylpropanoate?

2-[3-[3-[bis[3-[2-(2-dodecylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]propyl-[3-[3-[bis[3-[2-(2-dodecylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]propylamino]propyl]amino]propanoyloxy]ethyl 2-dodecylsulfanylpropanoate has a molecular weight of 2051.17 g/mol, XLogP of 25.25, 107 rotatable bonds, 1 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[bis[3-[2-(2-dodecylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]propyl-[3-[3-[bis[3-[2-(2-dodecylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]propylamino]propyl]amino]propanoyloxy]ethyl 2-dodecylsulfanylpropanoate is sourced from PubChem (CID 171432387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).