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

C57H114N4O6 — CID 73389311

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

tridecyl 3-[2-[bis[2-[methyl-(3-oxo-3-tridecoxypropyl)amino]ethyl]amino]ethyl-methylamino]propanoate (PubChem CID 73389311) has the molecular formula C57H114N4O6 and a molecular weight of 951.56 g/mol. Its IUPAC name is tridecyl 3-[2-[bis[2-[methyl-(3-oxo-3-tridecoxypropyl)amino]ethyl]amino]ethyl-methylamino]propanoate.

Molecular Properties

• Compound Name: tridecyl 3-[2-[bis[2-[methyl-(3-oxo-3-tridecoxypropyl)amino]ethyl]amino]ethyl-methylamino]propanoate
• PubChem CID: 73389311
• Molecular Formula: C57H114N4O6
• Molecular Weight: 951.56 g/mol
• Exact Mass: 950.87
• IUPAC Name: tridecyl 3-[2-[bis[2-[methyl-(3-oxo-3-tridecoxypropyl)amino]ethyl]amino]ethyl-methylamino]propanoate
• SMILES: CCCCCCCCCCCCCOC(=O)CCN(C)CCN(CCN(C)CCC(=O)OCCCCCCCCCCCCC)CCN(C)CCC(=O)OCCCCCCCCCCCCC
• InChI: InChI=1S/C57H114N4O6/c1-7-10-13-16-19-22-25-28-31-34-37-52-65-55(62)40-43-58(4)46-49-61(50-47-59(5)44-41-56(63)66-53-38-35-32-29-26-23-20-17-14-11-8-2)51-48-60(6)45-42-57(64)67-54-39-36-33-30-27-24-21-18-15-12-9-3/h7-54H2,1-6H3
• InChIKey: FXFXNAQYPHPPBV-UHFFFAOYSA-N
• XLogP: 13.82
• TPSA: 91.86 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 54
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	951.56
LogP ≤ 5	13.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-[2-[bis[2-[methyl-(3-oxo-3-tridecoxypropyl)amino]ethyl]amino]ethyl-methylamino]propanoate?

The IUPAC name of tridecyl 3-[2-[bis[2-[methyl-(3-oxo-3-tridecoxypropyl)amino]ethyl]amino]ethyl-methylamino]propanoate (CID 73389311) is tridecyl 3-[2-[bis[2-[methyl-(3-oxo-3-tridecoxypropyl)amino]ethyl]amino]ethyl-methylamino]propanoate.

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

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

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

The InChIKey is FXFXNAQYPHPPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H114N4O6/c1-7-10-13-16-19-22-25-28-31-34-37-52-65-55(62)40-43-58(4)46-49-61(50-47-59(5)44-41-56(63)66-53-38-35-32-29-26-23-20-17-14-11-8-2)51-48-60(6)45-42-57(64)67-54-39-36-33-30-27-24-21-18-15-12-9-3/h7-54H2,1-6H3.

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

tridecyl 3-[2-[bis[2-[methyl-(3-oxo-3-tridecoxypropyl)amino]ethyl]amino]ethyl-methylamino]propanoate has a molecular weight of 951.56 g/mol, XLogP of 13.82, 54 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tridecyl 3-[2-[bis[2-[methyl-(3-oxo-3-tridecoxypropyl)amino]ethyl]amino]ethyl-methylamino]propanoate is sourced from PubChem (CID 73389311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).