methyl 3-[2-[2-[2-[bis(3-decoxy-3-oxopropyl)amino]ethyl-ethylamino]ethyl-methylamino]ethyl-(3-decoxy-3-oxopropyl)amino]propanoate

C52H102N4O8 — CID 90207739

About methyl 3-[2-[2-[2-[bis(3-decoxy-3-oxopropyl)amino]ethyl-ethylamino]ethyl-methylamino]ethyl-(3-decoxy-3-oxopropyl)amino]propanoate

methyl 3-[2-[2-[2-[bis(3-decoxy-3-oxopropyl)amino]ethyl-ethylamino]ethyl-methylamino]ethyl-(3-decoxy-3-oxopropyl)amino]propanoate (PubChem CID 90207739) has the molecular formula C52H102N4O8 and a molecular weight of 911.41 g/mol. Its IUPAC name is methyl 3-[2-[2-[2-[bis(3-decoxy-3-oxopropyl)amino]ethyl-ethylamino]ethyl-methylamino]ethyl-(3-decoxy-3-oxopropyl)amino]propanoate.

Molecular Properties

• Compound Name: methyl 3-[2-[2-[2-[bis(3-decoxy-3-oxopropyl)amino]ethyl-ethylamino]ethyl-methylamino]ethyl-(3-decoxy-3-oxopropyl)amino]propanoate
• PubChem CID: 90207739
• Molecular Formula: C52H102N4O8
• Molecular Weight: 911.41 g/mol
• Exact Mass: 910.77
• IUPAC Name: methyl 3-[2-[2-[2-[bis(3-decoxy-3-oxopropyl)amino]ethyl-ethylamino]ethyl-methylamino]ethyl-(3-decoxy-3-oxopropyl)amino]propanoate
• SMILES: CCCCCCCCCCOC(=O)CCN(CCC(=O)OC)CCN(C)CCN(CC)CCN(CCC(=O)OCCCCCCCCCC)CCC(=O)OCCCCCCCCCC
• InChI: InChI=1S/C52H102N4O8/c1-7-11-14-17-20-23-26-29-46-62-50(58)33-37-55(36-32-49(57)61-6)43-41-53(5)40-42-54(10-4)44-45-56(38-34-51(59)63-47-30-27-24-21-18-15-12-8-2)39-35-52(60)64-48-31-28-25-22-19-16-13-9-3/h7-48H2,1-6H3
• InChIKey: QXGSGGKXANIRRN-UHFFFAOYSA-N
• XLogP: 10.63
• TPSA: 118.16 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 49
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	911.41
LogP ≤ 5	10.63
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 methyl 3-[2-[2-[2-[bis(3-decoxy-3-oxopropyl)amino]ethyl-ethylamino]ethyl-methylamino]ethyl-(3-decoxy-3-oxopropyl)amino]propanoate?

The IUPAC name of methyl 3-[2-[2-[2-[bis(3-decoxy-3-oxopropyl)amino]ethyl-ethylamino]ethyl-methylamino]ethyl-(3-decoxy-3-oxopropyl)amino]propanoate (CID 90207739) is methyl 3-[2-[2-[2-[bis(3-decoxy-3-oxopropyl)amino]ethyl-ethylamino]ethyl-methylamino]ethyl-(3-decoxy-3-oxopropyl)amino]propanoate.

What is the SMILES notation for methyl 3-[2-[2-[2-[bis(3-decoxy-3-oxopropyl)amino]ethyl-ethylamino]ethyl-methylamino]ethyl-(3-decoxy-3-oxopropyl)amino]propanoate?

The canonical SMILES for methyl 3-[2-[2-[2-[bis(3-decoxy-3-oxopropyl)amino]ethyl-ethylamino]ethyl-methylamino]ethyl-(3-decoxy-3-oxopropyl)amino]propanoate is CCCCCCCCCCOC(=O)CCN(CCC(=O)OC)CCN(C)CCN(CC)CCN(CCC(=O)OCCCCCCCCCC)CCC(=O)OCCCCCCCCCC.

What is the InChIKey of methyl 3-[2-[2-[2-[bis(3-decoxy-3-oxopropyl)amino]ethyl-ethylamino]ethyl-methylamino]ethyl-(3-decoxy-3-oxopropyl)amino]propanoate?

The InChIKey is QXGSGGKXANIRRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H102N4O8/c1-7-11-14-17-20-23-26-29-46-62-50(58)33-37-55(36-32-49(57)61-6)43-41-53(5)40-42-54(10-4)44-45-56(38-34-51(59)63-47-30-27-24-21-18-15-12-8-2)39-35-52(60)64-48-31-28-25-22-19-16-13-9-3/h7-48H2,1-6H3.

What are the key properties of methyl 3-[2-[2-[2-[bis(3-decoxy-3-oxopropyl)amino]ethyl-ethylamino]ethyl-methylamino]ethyl-(3-decoxy-3-oxopropyl)amino]propanoate?

methyl 3-[2-[2-[2-[bis(3-decoxy-3-oxopropyl)amino]ethyl-ethylamino]ethyl-methylamino]ethyl-(3-decoxy-3-oxopropyl)amino]propanoate has a molecular weight of 911.41 g/mol, XLogP of 10.63, 49 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-[2-[2-[bis(3-decoxy-3-oxopropyl)amino]ethyl-ethylamino]ethyl-methylamino]ethyl-(3-decoxy-3-oxopropyl)amino]propanoate is sourced from PubChem (CID 90207739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).