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

C111H216N6O16 — CID 159593624

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

methyl 3-[2-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl-methylamino]ethyl-(3-dodecoxy-3-oxopropyl)amino]propanoate;methyl 3-[2-[2-[bis(3-oxo-3-tridecoxypropyl)amino]ethyl-methylamino]ethyl-(3-oxo-3-tridecoxypropyl)amino]propanoate (PubChem CID 159593624) has the molecular formula C111H216N6O16 and a molecular weight of 1890.97 g/mol. Its IUPAC name is methyl 3-[2-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl-methylamino]ethyl-(3-dodecoxy-3-oxopropyl)amino]propanoate;methyl 3-[2-[2-[bis(3-oxo-3-tridecoxypropyl)amino]ethyl-methylamino]ethyl-(3-oxo-3-tridecoxypropyl)amino]propanoate.

Molecular Properties

• Compound Name: methyl 3-[2-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl-methylamino]ethyl-(3-dodecoxy-3-oxopropyl)amino]propanoate;methyl 3-[2-[2-[bis(3-oxo-3-tridecoxypropyl)amino]ethyl-methylamino]ethyl-(3-oxo-3-tridecoxypropyl)amino]propanoate
• PubChem CID: 159593624
• Molecular Formula: C111H216N6O16
• Molecular Weight: 1890.97 g/mol
• Exact Mass: 1889.63
• IUPAC Name: methyl 3-[2-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl-methylamino]ethyl-(3-dodecoxy-3-oxopropyl)amino]propanoate;methyl 3-[2-[2-[bis(3-oxo-3-tridecoxypropyl)amino]ethyl-methylamino]ethyl-(3-oxo-3-tridecoxypropyl)amino]propanoate
• SMILES: CCCCCCCCCCCCCOC(=O)CCN(CCC(=O)OC)CCN(C)CCN(CCC(=O)OCCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCCC.CCCCCCCCCCCCOC(=O)CCN(CCC(=O)OC)CCN(C)CCN(CCC(=O)OCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCC
• InChI: InChI=1S/C57H111N3O8.C54H105N3O8/c1-6-9-12-15-18-21-24-27-30-33-36-51-66-55(62)40-44-59(43-39-54(61)65-5)49-47-58(4)48-50-60(45-41-56(63)67-52-37-34-31-28-25-22-19-16-13-10-7-2)46-42-57(64)68-53-38-35-32-29-26-23-20-17-14-11-8-3;1-6-9-12-15-18-21-24-27-30-33-48-63-52(59)37-41-56(40-36-51(58)62-5)46-44-55(4)45-47-57(42-38-53(60)64-49-34-31-28-25-22-19-16-13-10-7-2)43-39-54(61)65-50-35-32-29-26-23-20-17-14-11-8-3/h6-53H2,1-5H3;6-50H2,1-5H3
• InChIKey: MKNXTZNFUJVFOU-UHFFFAOYSA-N
• XLogP: 26.47
• TPSA: 229.84 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 105
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1890.97
LogP ≤ 5	26.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

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

The IUPAC name of methyl 3-[2-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl-methylamino]ethyl-(3-dodecoxy-3-oxopropyl)amino]propanoate;methyl 3-[2-[2-[bis(3-oxo-3-tridecoxypropyl)amino]ethyl-methylamino]ethyl-(3-oxo-3-tridecoxypropyl)amino]propanoate (CID 159593624) is methyl 3-[2-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl-methylamino]ethyl-(3-dodecoxy-3-oxopropyl)amino]propanoate;methyl 3-[2-[2-[bis(3-oxo-3-tridecoxypropyl)amino]ethyl-methylamino]ethyl-(3-oxo-3-tridecoxypropyl)amino]propanoate.

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

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

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

The InChIKey is MKNXTZNFUJVFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H111N3O8.C54H105N3O8/c1-6-9-12-15-18-21-24-27-30-33-36-51-66-55(62)40-44-59(43-39-54(61)65-5)49-47-58(4)48-50-60(45-41-56(63)67-52-37-34-31-28-25-22-19-16-13-10-7-2)46-42-57(64)68-53-38-35-32-29-26-23-20-17-14-11-8-3;1-6-9-12-15-18-21-24-27-30-33-48-63-52(59)37-41-56(40-36-51(58)62-5)46-44-55(4)45-47-57(42-38-53(60)64-49-34-31-28-25-22-19-16-13-10-7-2)43-39-54(61)65-50-35-32-29-26-23-20-17-14-11-8-3/h6-53H2,1-5H3;6-50H2,1-5H3.

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

methyl 3-[2-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl-methylamino]ethyl-(3-dodecoxy-3-oxopropyl)amino]propanoate;methyl 3-[2-[2-[bis(3-oxo-3-tridecoxypropyl)amino]ethyl-methylamino]ethyl-(3-oxo-3-tridecoxypropyl)amino]propanoate has a molecular weight of 1890.97 g/mol, XLogP of 26.47, 105 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl-methylamino]ethyl-(3-dodecoxy-3-oxopropyl)amino]propanoate;methyl 3-[2-[2-[bis(3-oxo-3-tridecoxypropyl)amino]ethyl-methylamino]ethyl-(3-oxo-3-tridecoxypropyl)amino]propanoate is sourced from PubChem (CID 159593624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).