2-[3-[2-[3-[2-[3-[2-[3-[2-[3-[3-[3-[ethyl(methyl)amino]propyl-methylamino]propyl-methylamino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-(3-methoxy-3-oxopropyl)amino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-octylsulfanylpropanoate

C71H131N5O18S4 — CID 176799580

About 2-[3-[2-[3-[2-[3-[2-[3-[2-[3-[3-[3-[ethyl(methyl)amino]propyl-methylamino]propyl-methylamino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-(3-methoxy-3-oxopropyl)amino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-octylsulfanylpropanoate

2-[3-[2-[3-[2-[3-[2-[3-[2-[3-[3-[3-[ethyl(methyl)amino]propyl-methylamino]propyl-methylamino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-(3-methoxy-3-oxopropyl)amino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-octylsulfanylpropanoate (PubChem CID 176799580) has the molecular formula C71H131N5O18S4 and a molecular weight of 1471.11 g/mol. Its IUPAC name is 2-[3-[2-[3-[2-[3-[2-[3-[2-[3-[3-[3-[ethyl(methyl)amino]propyl-methylamino]propyl-methylamino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-(3-methoxy-3-oxopropyl)amino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-octylsulfanylpropanoate.

Molecular Properties

• Compound Name: 2-[3-[2-[3-[2-[3-[2-[3-[2-[3-[3-[3-[ethyl(methyl)amino]propyl-methylamino]propyl-methylamino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-(3-methoxy-3-oxopropyl)amino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-octylsulfanylpropanoate
• PubChem CID: 176799580
• Molecular Formula: C71H131N5O18S4
• Molecular Weight: 1471.11 g/mol
• Exact Mass: 1469.84
• IUPAC Name: 2-[3-[2-[3-[2-[3-[2-[3-[2-[3-[3-[3-[ethyl(methyl)amino]propyl-methylamino]propyl-methylamino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-(3-methoxy-3-oxopropyl)amino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-octylsulfanylpropanoate
• SMILES: CCCCCCCCSCC(C)C(=O)OCCOC(=O)CCN(CCSCC(C)C(=O)OCCOC(=O)CCN(CCSCC(C)C(=O)OCCOC(=O)CCN(C)CCCN(C)CCCN(C)CC)CCC(=O)OC)CCC(=O)OCCOC(=O)C(C)CSCCCCCCCC
• InChI: InChI=1S/C71H131N5O18S4/c1-12-15-17-19-21-23-51-95-55-59(4)68(82)91-48-44-89-66(80)30-39-76(40-31-67(81)90-45-49-92-69(83)60(5)56-96-52-24-22-20-18-16-13-2)42-54-98-58-62(7)71(85)94-50-46-88-65(79)29-38-75(37-28-63(77)86-11)41-53-97-57-61(6)70(84)93-47-43-87-64(78)27-36-74(10)35-26-34-73(9)33-25-32-72(8)14-3/h59-62H,12-58H2,1-11H3
• InChIKey: REEAOZBJKQKQAA-UHFFFAOYSA-N
• XLogP: 9.85
• TPSA: 252.90 Ų
• H-Bond Acceptors: 27
• Rotatable Bonds: 68
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1471.11
LogP ≤ 5	9.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	27

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-[3-[2-[3-[2-[3-[2-[3-[3-[3-[ethyl(methyl)amino]propyl-methylamino]propyl-methylamino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-(3-methoxy-3-oxopropyl)amino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-octylsulfanylpropanoate?

The IUPAC name of 2-[3-[2-[3-[2-[3-[2-[3-[2-[3-[3-[3-[ethyl(methyl)amino]propyl-methylamino]propyl-methylamino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-(3-methoxy-3-oxopropyl)amino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-octylsulfanylpropanoate (CID 176799580) is 2-[3-[2-[3-[2-[3-[2-[3-[2-[3-[3-[3-[ethyl(methyl)amino]propyl-methylamino]propyl-methylamino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-(3-methoxy-3-oxopropyl)amino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-octylsulfanylpropanoate.

What is the SMILES notation for 2-[3-[2-[3-[2-[3-[2-[3-[2-[3-[3-[3-[ethyl(methyl)amino]propyl-methylamino]propyl-methylamino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-(3-methoxy-3-oxopropyl)amino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-octylsulfanylpropanoate?

The canonical SMILES for 2-[3-[2-[3-[2-[3-[2-[3-[2-[3-[3-[3-[ethyl(methyl)amino]propyl-methylamino]propyl-methylamino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-(3-methoxy-3-oxopropyl)amino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-octylsulfanylpropanoate is CCCCCCCCSCC(C)C(=O)OCCOC(=O)CCN(CCSCC(C)C(=O)OCCOC(=O)CCN(CCSCC(C)C(=O)OCCOC(=O)CCN(C)CCCN(C)CCCN(C)CC)CCC(=O)OC)CCC(=O)OCCOC(=O)C(C)CSCCCCCCCC.

What is the InChIKey of 2-[3-[2-[3-[2-[3-[2-[3-[2-[3-[3-[3-[ethyl(methyl)amino]propyl-methylamino]propyl-methylamino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-(3-methoxy-3-oxopropyl)amino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-octylsulfanylpropanoate?

The InChIKey is REEAOZBJKQKQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H131N5O18S4/c1-12-15-17-19-21-23-51-95-55-59(4)68(82)91-48-44-89-66(80)30-39-76(40-31-67(81)90-45-49-92-69(83)60(5)56-96-52-24-22-20-18-16-13-2)42-54-98-58-62(7)71(85)94-50-46-88-65(79)29-38-75(37-28-63(77)86-11)41-53-97-57-61(6)70(84)93-47-43-87-64(78)27-36-74(10)35-26-34-73(9)33-25-32-72(8)14-3/h59-62H,12-58H2,1-11H3.

What are the key properties of 2-[3-[2-[3-[2-[3-[2-[3-[2-[3-[3-[3-[ethyl(methyl)amino]propyl-methylamino]propyl-methylamino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-(3-methoxy-3-oxopropyl)amino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-octylsulfanylpropanoate?

2-[3-[2-[3-[2-[3-[2-[3-[2-[3-[3-[3-[ethyl(methyl)amino]propyl-methylamino]propyl-methylamino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-(3-methoxy-3-oxopropyl)amino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-octylsulfanylpropanoate has a molecular weight of 1471.11 g/mol, XLogP of 9.85, 68 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[3-[2-[3-[2-[3-[2-[3-[3-[3-[ethyl(methyl)amino]propyl-methylamino]propyl-methylamino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-(3-methoxy-3-oxopropyl)amino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-octylsulfanylpropanoate is sourced from PubChem (CID 176799580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).