2-[3-[3-[4-[3-[bis[3-[2-(2-hex-5-enylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]propyl]piperazin-1-yl]propyl-[3-[2-(2-hex-5-enylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-hex-5-enylsulfanylpropanoate

C66H112N4O16S4 — CID 167169246

About 2-[3-[3-[4-[3-[bis[3-[2-(2-hex-5-enylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]propyl]piperazin-1-yl]propyl-[3-[2-(2-hex-5-enylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-hex-5-enylsulfanylpropanoate

2-[3-[3-[4-[3-[bis[3-[2-(2-hex-5-enylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]propyl]piperazin-1-yl]propyl-[3-[2-(2-hex-5-enylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-hex-5-enylsulfanylpropanoate (PubChem CID 167169246) has the molecular formula C66H112N4O16S4 and a molecular weight of 1345.90 g/mol. Its IUPAC name is 2-[3-[3-[4-[3-[bis[3-[2-(2-hex-5-enylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]propyl]piperazin-1-yl]propyl-[3-[2-(2-hex-5-enylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-hex-5-enylsulfanylpropanoate.

Molecular Properties

• Compound Name: 2-[3-[3-[4-[3-[bis[3-[2-(2-hex-5-enylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]propyl]piperazin-1-yl]propyl-[3-[2-(2-hex-5-enylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-hex-5-enylsulfanylpropanoate
• PubChem CID: 167169246
• Molecular Formula: C66H112N4O16S4
• Molecular Weight: 1345.90 g/mol
• Exact Mass: 1344.70
• IUPAC Name: 2-[3-[3-[4-[3-[bis[3-[2-(2-hex-5-enylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]propyl]piperazin-1-yl]propyl-[3-[2-(2-hex-5-enylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-hex-5-enylsulfanylpropanoate
• SMILES: C=CCCCCSC(C)C(=O)OCCOC(=O)CCN(CCCN1CCN(CCCN(CCC(=O)OCCOC(=O)C(C)SCCCCC=C)CCC(=O)OCCOC(=O)C(C)SCCCCC=C)CC1)CCC(=O)OCCOC(=O)C(C)SCCCCC=C
• InChI: InChI=1S/C66H112N4O16S4/c1-9-13-17-21-51-87-55(5)63(75)83-47-43-79-59(71)27-35-67(36-28-60(72)80-44-48-84-64(76)56(6)88-52-22-18-14-10-2)31-25-33-69-39-41-70(42-40-69)34-26-32-68(37-29-61(73)81-45-49-85-65(77)57(7)89-53-23-19-15-11-3)38-30-62(74)82-46-50-86-66(78)58(8)90-54-24-20-16-12-4/h9-12,55-58H,1-4,13-54H2,5-8H3
• InChIKey: CAEPCWROFJRMFD-UHFFFAOYSA-N
• XLogP: 9.81
• TPSA: 223.36 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 60
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1345.90
LogP ≤ 5	9.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[4-[3-[bis[3-[2-(2-hex-5-enylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]propyl]piperazin-1-yl]propyl-[3-[2-(2-hex-5-enylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-hex-5-enylsulfanylpropanoate?

The IUPAC name of 2-[3-[3-[4-[3-[bis[3-[2-(2-hex-5-enylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]propyl]piperazin-1-yl]propyl-[3-[2-(2-hex-5-enylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-hex-5-enylsulfanylpropanoate (CID 167169246) is 2-[3-[3-[4-[3-[bis[3-[2-(2-hex-5-enylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]propyl]piperazin-1-yl]propyl-[3-[2-(2-hex-5-enylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-hex-5-enylsulfanylpropanoate.

What is the SMILES notation for 2-[3-[3-[4-[3-[bis[3-[2-(2-hex-5-enylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]propyl]piperazin-1-yl]propyl-[3-[2-(2-hex-5-enylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-hex-5-enylsulfanylpropanoate?

The canonical SMILES for 2-[3-[3-[4-[3-[bis[3-[2-(2-hex-5-enylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]propyl]piperazin-1-yl]propyl-[3-[2-(2-hex-5-enylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-hex-5-enylsulfanylpropanoate is C=CCCCCSC(C)C(=O)OCCOC(=O)CCN(CCCN1CCN(CCCN(CCC(=O)OCCOC(=O)C(C)SCCCCC=C)CCC(=O)OCCOC(=O)C(C)SCCCCC=C)CC1)CCC(=O)OCCOC(=O)C(C)SCCCCC=C.

What is the InChIKey of 2-[3-[3-[4-[3-[bis[3-[2-(2-hex-5-enylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]propyl]piperazin-1-yl]propyl-[3-[2-(2-hex-5-enylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-hex-5-enylsulfanylpropanoate?

The InChIKey is CAEPCWROFJRMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H112N4O16S4/c1-9-13-17-21-51-87-55(5)63(75)83-47-43-79-59(71)27-35-67(36-28-60(72)80-44-48-84-64(76)56(6)88-52-22-18-14-10-2)31-25-33-69-39-41-70(42-40-69)34-26-32-68(37-29-61(73)81-45-49-85-65(77)57(7)89-53-23-19-15-11-3)38-30-62(74)82-46-50-86-66(78)58(8)90-54-24-20-16-12-4/h9-12,55-58H,1-4,13-54H2,5-8H3.

What are the key properties of 2-[3-[3-[4-[3-[bis[3-[2-(2-hex-5-enylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]propyl]piperazin-1-yl]propyl-[3-[2-(2-hex-5-enylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-hex-5-enylsulfanylpropanoate?

2-[3-[3-[4-[3-[bis[3-[2-(2-hex-5-enylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]propyl]piperazin-1-yl]propyl-[3-[2-(2-hex-5-enylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-hex-5-enylsulfanylpropanoate has a molecular weight of 1345.90 g/mol, XLogP of 9.81, 60 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[4-[3-[bis[3-[2-(2-hex-5-enylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]propyl]piperazin-1-yl]propyl-[3-[2-(2-hex-5-enylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-hex-5-enylsulfanylpropanoate is sourced from PubChem (CID 167169246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).