2-[3-[3-(dimethylamino)propyl-[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-octylsulfanylpropanoate

C39H74N2O8S2 — CID 171658720

About 2-[3-[3-(dimethylamino)propyl-[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-octylsulfanylpropanoate

2-[3-[3-(dimethylamino)propyl-[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-octylsulfanylpropanoate (PubChem CID 171658720) has the molecular formula C39H74N2O8S2 and a molecular weight of 763.16 g/mol. Its IUPAC name is 2-[3-[3-(dimethylamino)propyl-[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-octylsulfanylpropanoate.

Molecular Properties

• Compound Name: 2-[3-[3-(dimethylamino)propyl-[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-octylsulfanylpropanoate
• PubChem CID: 171658720
• Molecular Formula: C39H74N2O8S2
• Molecular Weight: 763.16 g/mol
• Exact Mass: 762.49
• IUPAC Name: 2-[3-[3-(dimethylamino)propyl-[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-octylsulfanylpropanoate
• SMILES: CCCCCCCCSCC(C)C(=O)OCCOC(=O)CCN(CCCN(C)C)CCC(=O)OCCOC(=O)C(C)CSCCCCCCCC
• InChI: InChI=1S/C39H74N2O8S2/c1-7-9-11-13-15-17-30-50-32-34(3)38(44)48-28-26-46-36(42)20-24-41(23-19-22-40(5)6)25-21-37(43)47-27-29-49-39(45)35(4)33-51-31-18-16-14-12-10-8-2/h34-35H,7-33H2,1-6H3
• InChIKey: RESPONRSCIKRNQ-UHFFFAOYSA-N
• XLogP: 7.65
• TPSA: 111.68 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 36
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	763.16
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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-(dimethylamino)propyl-[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-octylsulfanylpropanoate?

The IUPAC name of 2-[3-[3-(dimethylamino)propyl-[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-octylsulfanylpropanoate (CID 171658720) is 2-[3-[3-(dimethylamino)propyl-[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-octylsulfanylpropanoate.

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

The canonical SMILES for 2-[3-[3-(dimethylamino)propyl-[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-octylsulfanylpropanoate is CCCCCCCCSCC(C)C(=O)OCCOC(=O)CCN(CCCN(C)C)CCC(=O)OCCOC(=O)C(C)CSCCCCCCCC.

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

The InChIKey is RESPONRSCIKRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H74N2O8S2/c1-7-9-11-13-15-17-30-50-32-34(3)38(44)48-28-26-46-36(42)20-24-41(23-19-22-40(5)6)25-21-37(43)47-27-29-49-39(45)35(4)33-51-31-18-16-14-12-10-8-2/h34-35H,7-33H2,1-6H3.

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

2-[3-[3-(dimethylamino)propyl-[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-octylsulfanylpropanoate has a molecular weight of 763.16 g/mol, XLogP of 7.65, 36 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(dimethylamino)propyl-[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-octylsulfanylpropanoate is sourced from PubChem (CID 171658720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).