tridecyl 3-[3-[3-[bis(3-oxo-3-tridecoxypropyl)amino]propyl-methylamino]propyl-(3-oxo-3-tridecoxypropyl)amino]propanoate

C71H139N3O8 — CID 73389555

About tridecyl 3-[3-[3-[bis(3-oxo-3-tridecoxypropyl)amino]propyl-methylamino]propyl-(3-oxo-3-tridecoxypropyl)amino]propanoate

tridecyl 3-[3-[3-[bis(3-oxo-3-tridecoxypropyl)amino]propyl-methylamino]propyl-(3-oxo-3-tridecoxypropyl)amino]propanoate (PubChem CID 73389555) has the molecular formula C71H139N3O8 and a molecular weight of 1162.91 g/mol. Its IUPAC name is tridecyl 3-[3-[3-[bis(3-oxo-3-tridecoxypropyl)amino]propyl-methylamino]propyl-(3-oxo-3-tridecoxypropyl)amino]propanoate.

Molecular Properties

• Compound Name: tridecyl 3-[3-[3-[bis(3-oxo-3-tridecoxypropyl)amino]propyl-methylamino]propyl-(3-oxo-3-tridecoxypropyl)amino]propanoate
• PubChem CID: 73389555
• Molecular Formula: C71H139N3O8
• Molecular Weight: 1162.91 g/mol
• Exact Mass: 1162.06
• IUPAC Name: tridecyl 3-[3-[3-[bis(3-oxo-3-tridecoxypropyl)amino]propyl-methylamino]propyl-(3-oxo-3-tridecoxypropyl)amino]propanoate
• SMILES: CCCCCCCCCCCCCOC(=O)CCN(CCCN(C)CCCN(CCC(=O)OCCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCCC
• InChI: InChI=1S/C71H139N3O8/c1-6-10-14-18-22-26-30-34-38-42-46-64-79-68(75)52-60-73(61-53-69(76)80-65-47-43-39-35-31-27-23-19-15-11-7-2)58-50-56-72(5)57-51-59-74(62-54-70(77)81-66-48-44-40-36-32-28-24-20-16-12-8-3)63-55-71(78)82-67-49-45-41-37-33-29-25-21-17-13-9-4/h6-67H2,1-5H3
• InChIKey: MSCOHYYLRYFQHL-UHFFFAOYSA-N
• XLogP: 19.28
• TPSA: 114.92 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 68
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1162.91
LogP ≤ 5	19.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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 tridecyl 3-[3-[3-[bis(3-oxo-3-tridecoxypropyl)amino]propyl-methylamino]propyl-(3-oxo-3-tridecoxypropyl)amino]propanoate?

The IUPAC name of tridecyl 3-[3-[3-[bis(3-oxo-3-tridecoxypropyl)amino]propyl-methylamino]propyl-(3-oxo-3-tridecoxypropyl)amino]propanoate (CID 73389555) is tridecyl 3-[3-[3-[bis(3-oxo-3-tridecoxypropyl)amino]propyl-methylamino]propyl-(3-oxo-3-tridecoxypropyl)amino]propanoate.

What is the SMILES notation for tridecyl 3-[3-[3-[bis(3-oxo-3-tridecoxypropyl)amino]propyl-methylamino]propyl-(3-oxo-3-tridecoxypropyl)amino]propanoate?

The canonical SMILES for tridecyl 3-[3-[3-[bis(3-oxo-3-tridecoxypropyl)amino]propyl-methylamino]propyl-(3-oxo-3-tridecoxypropyl)amino]propanoate is CCCCCCCCCCCCCOC(=O)CCN(CCCN(C)CCCN(CCC(=O)OCCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCCC.

What is the InChIKey of tridecyl 3-[3-[3-[bis(3-oxo-3-tridecoxypropyl)amino]propyl-methylamino]propyl-(3-oxo-3-tridecoxypropyl)amino]propanoate?

The InChIKey is MSCOHYYLRYFQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H139N3O8/c1-6-10-14-18-22-26-30-34-38-42-46-64-79-68(75)52-60-73(61-53-69(76)80-65-47-43-39-35-31-27-23-19-15-11-7-2)58-50-56-72(5)57-51-59-74(62-54-70(77)81-66-48-44-40-36-32-28-24-20-16-12-8-3)63-55-71(78)82-67-49-45-41-37-33-29-25-21-17-13-9-4/h6-67H2,1-5H3.

What are the key properties of tridecyl 3-[3-[3-[bis(3-oxo-3-tridecoxypropyl)amino]propyl-methylamino]propyl-(3-oxo-3-tridecoxypropyl)amino]propanoate?

tridecyl 3-[3-[3-[bis(3-oxo-3-tridecoxypropyl)amino]propyl-methylamino]propyl-(3-oxo-3-tridecoxypropyl)amino]propanoate has a molecular weight of 1162.91 g/mol, XLogP of 19.28, 68 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tridecyl 3-[3-[3-[bis(3-oxo-3-tridecoxypropyl)amino]propyl-methylamino]propyl-(3-oxo-3-tridecoxypropyl)amino]propanoate is sourced from PubChem (CID 73389555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).