tridecyl 3-[3-[2-[3-[bis(3-oxo-3-tridecoxypropyl)amino]propyl-butylamino]ethyl-methylamino]propyl-(3-oxo-3-tridecoxypropyl)amino]propanoate

C77H152N4O8 — CID 73389648

About tridecyl 3-[3-[2-[3-[bis(3-oxo-3-tridecoxypropyl)amino]propyl-butylamino]ethyl-methylamino]propyl-(3-oxo-3-tridecoxypropyl)amino]propanoate

tridecyl 3-[3-[2-[3-[bis(3-oxo-3-tridecoxypropyl)amino]propyl-butylamino]ethyl-methylamino]propyl-(3-oxo-3-tridecoxypropyl)amino]propanoate (PubChem CID 73389648) has the molecular formula C77H152N4O8 and a molecular weight of 1262.08 g/mol. Its IUPAC name is tridecyl 3-[3-[2-[3-[bis(3-oxo-3-tridecoxypropyl)amino]propyl-butylamino]ethyl-methylamino]propyl-(3-oxo-3-tridecoxypropyl)amino]propanoate.

Molecular Properties

• Compound Name: tridecyl 3-[3-[2-[3-[bis(3-oxo-3-tridecoxypropyl)amino]propyl-butylamino]ethyl-methylamino]propyl-(3-oxo-3-tridecoxypropyl)amino]propanoate
• PubChem CID: 73389648
• Molecular Formula: C77H152N4O8
• Molecular Weight: 1262.08 g/mol
• Exact Mass: 1261.16
• IUPAC Name: tridecyl 3-[3-[2-[3-[bis(3-oxo-3-tridecoxypropyl)amino]propyl-butylamino]ethyl-methylamino]propyl-(3-oxo-3-tridecoxypropyl)amino]propanoate
• SMILES: CCCCCCCCCCCCCOC(=O)CCN(CCCN(C)CCN(CCCC)CCCN(CCC(=O)OCCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCCC
• InChI: InChI=1S/C77H152N4O8/c1-7-12-17-21-25-29-33-37-41-45-49-70-86-74(82)55-64-80(65-56-75(83)87-71-50-46-42-38-34-30-26-22-18-13-8-2)61-53-59-78(6)68-69-79(60-16-11-5)62-54-63-81(66-57-76(84)88-72-51-47-43-39-35-31-27-23-19-14-9-3)67-58-77(85)89-73-52-48-44-40-36-32-28-24-20-15-10-4/h7-73H2,1-6H3
• InChIKey: TXZDOUKJCUMXSG-UHFFFAOYSA-N
• XLogP: 20.38
• TPSA: 118.16 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 74
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1262.08
LogP ≤ 5	20.38
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 tridecyl 3-[3-[2-[3-[bis(3-oxo-3-tridecoxypropyl)amino]propyl-butylamino]ethyl-methylamino]propyl-(3-oxo-3-tridecoxypropyl)amino]propanoate?

The IUPAC name of tridecyl 3-[3-[2-[3-[bis(3-oxo-3-tridecoxypropyl)amino]propyl-butylamino]ethyl-methylamino]propyl-(3-oxo-3-tridecoxypropyl)amino]propanoate (CID 73389648) is tridecyl 3-[3-[2-[3-[bis(3-oxo-3-tridecoxypropyl)amino]propyl-butylamino]ethyl-methylamino]propyl-(3-oxo-3-tridecoxypropyl)amino]propanoate.

What is the SMILES notation for tridecyl 3-[3-[2-[3-[bis(3-oxo-3-tridecoxypropyl)amino]propyl-butylamino]ethyl-methylamino]propyl-(3-oxo-3-tridecoxypropyl)amino]propanoate?

The canonical SMILES for tridecyl 3-[3-[2-[3-[bis(3-oxo-3-tridecoxypropyl)amino]propyl-butylamino]ethyl-methylamino]propyl-(3-oxo-3-tridecoxypropyl)amino]propanoate is CCCCCCCCCCCCCOC(=O)CCN(CCCN(C)CCN(CCCC)CCCN(CCC(=O)OCCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCCC.

What is the InChIKey of tridecyl 3-[3-[2-[3-[bis(3-oxo-3-tridecoxypropyl)amino]propyl-butylamino]ethyl-methylamino]propyl-(3-oxo-3-tridecoxypropyl)amino]propanoate?

The InChIKey is TXZDOUKJCUMXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H152N4O8/c1-7-12-17-21-25-29-33-37-41-45-49-70-86-74(82)55-64-80(65-56-75(83)87-71-50-46-42-38-34-30-26-22-18-13-8-2)61-53-59-78(6)68-69-79(60-16-11-5)62-54-63-81(66-57-76(84)88-72-51-47-43-39-35-31-27-23-19-14-9-3)67-58-77(85)89-73-52-48-44-40-36-32-28-24-20-15-10-4/h7-73H2,1-6H3.

What are the key properties of tridecyl 3-[3-[2-[3-[bis(3-oxo-3-tridecoxypropyl)amino]propyl-butylamino]ethyl-methylamino]propyl-(3-oxo-3-tridecoxypropyl)amino]propanoate?

tridecyl 3-[3-[2-[3-[bis(3-oxo-3-tridecoxypropyl)amino]propyl-butylamino]ethyl-methylamino]propyl-(3-oxo-3-tridecoxypropyl)amino]propanoate has a molecular weight of 1262.08 g/mol, XLogP of 20.38, 74 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tridecyl 3-[3-[2-[3-[bis(3-oxo-3-tridecoxypropyl)amino]propyl-butylamino]ethyl-methylamino]propyl-(3-oxo-3-tridecoxypropyl)amino]propanoate is sourced from PubChem (CID 73389648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).