methyl 3-[2-[2-[2-[bis(3-oxo-3-tetradecoxypropyl)amino]ethyl-ethylamino]ethyl-methylamino]ethyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate;methyl 3-[2-[2-[2-[bis(3-oxo-3-tridecoxypropyl)amino]ethyl-ethylamino]ethyl-methylamino]ethyl-(3-oxo-3-tridecoxypropyl)amino]propanoate

C125H246N8O16 — CID 158039985

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

methyl 3-[2-[2-[2-[bis(3-oxo-3-tetradecoxypropyl)amino]ethyl-ethylamino]ethyl-methylamino]ethyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate;methyl 3-[2-[2-[2-[bis(3-oxo-3-tridecoxypropyl)amino]ethyl-ethylamino]ethyl-methylamino]ethyl-(3-oxo-3-tridecoxypropyl)amino]propanoate (PubChem CID 158039985) has the molecular formula C125H246N8O16 and a molecular weight of 2117.38 g/mol. Its IUPAC name is methyl 3-[2-[2-[2-[bis(3-oxo-3-tetradecoxypropyl)amino]ethyl-ethylamino]ethyl-methylamino]ethyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate;methyl 3-[2-[2-[2-[bis(3-oxo-3-tridecoxypropyl)amino]ethyl-ethylamino]ethyl-methylamino]ethyl-(3-oxo-3-tridecoxypropyl)amino]propanoate.

Molecular Properties

• Compound Name: methyl 3-[2-[2-[2-[bis(3-oxo-3-tetradecoxypropyl)amino]ethyl-ethylamino]ethyl-methylamino]ethyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate;methyl 3-[2-[2-[2-[bis(3-oxo-3-tridecoxypropyl)amino]ethyl-ethylamino]ethyl-methylamino]ethyl-(3-oxo-3-tridecoxypropyl)amino]propanoate
• PubChem CID: 158039985
• Molecular Formula: C125H246N8O16
• Molecular Weight: 2117.38 g/mol
• Exact Mass: 2115.87
• IUPAC Name: methyl 3-[2-[2-[2-[bis(3-oxo-3-tetradecoxypropyl)amino]ethyl-ethylamino]ethyl-methylamino]ethyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate;methyl 3-[2-[2-[2-[bis(3-oxo-3-tridecoxypropyl)amino]ethyl-ethylamino]ethyl-methylamino]ethyl-(3-oxo-3-tridecoxypropyl)amino]propanoate
• SMILES: CCCCCCCCCCCCCCOC(=O)CCN(CCC(=O)OC)CCN(C)CCN(CC)CCN(CCC(=O)OCCCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCCCC.CCCCCCCCCCCCCOC(=O)CCN(CCC(=O)OC)CCN(C)CCN(CC)CCN(CCC(=O)OCCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCCC
• InChI: InChI=1S/C64H126N4O8.C61H120N4O8/c1-7-11-14-17-20-23-26-29-32-35-38-41-58-74-62(70)45-49-67(48-44-61(69)73-6)55-53-65(5)52-54-66(10-4)56-57-68(50-46-63(71)75-59-42-39-36-33-30-27-24-21-18-15-12-8-2)51-47-64(72)76-60-43-40-37-34-31-28-25-22-19-16-13-9-3;1-7-11-14-17-20-23-26-29-32-35-38-55-71-59(67)42-46-64(45-41-58(66)70-6)52-50-62(5)49-51-63(10-4)53-54-65(47-43-60(68)72-56-39-36-33-30-27-24-21-18-15-12-8-2)48-44-61(69)73-57-40-37-34-31-28-25-22-19-16-13-9-3/h7-60H2,1-6H3;7-57H2,1-6H3
• InChIKey: FIFRAASEBUZYDL-UHFFFAOYSA-N
• XLogP: 29.45
• TPSA: 236.32 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 119
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2117.38
LogP ≤ 5	29.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

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

The IUPAC name of methyl 3-[2-[2-[2-[bis(3-oxo-3-tetradecoxypropyl)amino]ethyl-ethylamino]ethyl-methylamino]ethyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate;methyl 3-[2-[2-[2-[bis(3-oxo-3-tridecoxypropyl)amino]ethyl-ethylamino]ethyl-methylamino]ethyl-(3-oxo-3-tridecoxypropyl)amino]propanoate (CID 158039985) is methyl 3-[2-[2-[2-[bis(3-oxo-3-tetradecoxypropyl)amino]ethyl-ethylamino]ethyl-methylamino]ethyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate;methyl 3-[2-[2-[2-[bis(3-oxo-3-tridecoxypropyl)amino]ethyl-ethylamino]ethyl-methylamino]ethyl-(3-oxo-3-tridecoxypropyl)amino]propanoate.

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

The canonical SMILES for methyl 3-[2-[2-[2-[bis(3-oxo-3-tetradecoxypropyl)amino]ethyl-ethylamino]ethyl-methylamino]ethyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate;methyl 3-[2-[2-[2-[bis(3-oxo-3-tridecoxypropyl)amino]ethyl-ethylamino]ethyl-methylamino]ethyl-(3-oxo-3-tridecoxypropyl)amino]propanoate is CCCCCCCCCCCCCCOC(=O)CCN(CCC(=O)OC)CCN(C)CCN(CC)CCN(CCC(=O)OCCCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCCCC.CCCCCCCCCCCCCOC(=O)CCN(CCC(=O)OC)CCN(C)CCN(CC)CCN(CCC(=O)OCCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCCC.

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

The InChIKey is FIFRAASEBUZYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H126N4O8.C61H120N4O8/c1-7-11-14-17-20-23-26-29-32-35-38-41-58-74-62(70)45-49-67(48-44-61(69)73-6)55-53-65(5)52-54-66(10-4)56-57-68(50-46-63(71)75-59-42-39-36-33-30-27-24-21-18-15-12-8-2)51-47-64(72)76-60-43-40-37-34-31-28-25-22-19-16-13-9-3;1-7-11-14-17-20-23-26-29-32-35-38-55-71-59(67)42-46-64(45-41-58(66)70-6)52-50-62(5)49-51-63(10-4)53-54-65(47-43-60(68)72-56-39-36-33-30-27-24-21-18-15-12-8-2)48-44-61(69)73-57-40-37-34-31-28-25-22-19-16-13-9-3/h7-60H2,1-6H3;7-57H2,1-6H3.

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

methyl 3-[2-[2-[2-[bis(3-oxo-3-tetradecoxypropyl)amino]ethyl-ethylamino]ethyl-methylamino]ethyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate;methyl 3-[2-[2-[2-[bis(3-oxo-3-tridecoxypropyl)amino]ethyl-ethylamino]ethyl-methylamino]ethyl-(3-oxo-3-tridecoxypropyl)amino]propanoate has a molecular weight of 2117.38 g/mol, XLogP of 29.45, 119 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-[2-[2-[bis(3-oxo-3-tetradecoxypropyl)amino]ethyl-ethylamino]ethyl-methylamino]ethyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate;methyl 3-[2-[2-[2-[bis(3-oxo-3-tridecoxypropyl)amino]ethyl-ethylamino]ethyl-methylamino]ethyl-(3-oxo-3-tridecoxypropyl)amino]propanoate is sourced from PubChem (CID 158039985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).