dodecyl 3-[3-[2-[3-[bis(3-dodecoxy-3-oxopropyl)amino]propyl-propylamino]ethyl-methylamino]propyl-(3-dodecoxy-3-oxopropyl)amino]propanoate

C72H142N4O8 — CID 73388579

About dodecyl 3-[3-[2-[3-[bis(3-dodecoxy-3-oxopropyl)amino]propyl-propylamino]ethyl-methylamino]propyl-(3-dodecoxy-3-oxopropyl)amino]propanoate

dodecyl 3-[3-[2-[3-[bis(3-dodecoxy-3-oxopropyl)amino]propyl-propylamino]ethyl-methylamino]propyl-(3-dodecoxy-3-oxopropyl)amino]propanoate (PubChem CID 73388579) has the molecular formula C72H142N4O8 and a molecular weight of 1191.95 g/mol. Its IUPAC name is dodecyl 3-[3-[2-[3-[bis(3-dodecoxy-3-oxopropyl)amino]propyl-propylamino]ethyl-methylamino]propyl-(3-dodecoxy-3-oxopropyl)amino]propanoate.

Molecular Properties

• Compound Name: dodecyl 3-[3-[2-[3-[bis(3-dodecoxy-3-oxopropyl)amino]propyl-propylamino]ethyl-methylamino]propyl-(3-dodecoxy-3-oxopropyl)amino]propanoate
• PubChem CID: 73388579
• Molecular Formula: C72H142N4O8
• Molecular Weight: 1191.95 g/mol
• Exact Mass: 1191.08
• IUPAC Name: dodecyl 3-[3-[2-[3-[bis(3-dodecoxy-3-oxopropyl)amino]propyl-propylamino]ethyl-methylamino]propyl-(3-dodecoxy-3-oxopropyl)amino]propanoate
• SMILES: CCCCCCCCCCCCOC(=O)CCN(CCCN(C)CCN(CCC)CCCN(CCC(=O)OCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCC
• InChI: InChI=1S/C72H142N4O8/c1-7-12-16-20-24-28-32-36-40-44-65-81-69(77)50-59-75(60-51-70(78)82-66-45-41-37-33-29-25-21-17-13-8-2)56-48-55-73(6)63-64-74(54-11-5)57-49-58-76(61-52-71(79)83-67-46-42-38-34-30-26-22-18-14-9-3)62-53-72(80)84-68-47-43-39-35-31-27-23-19-15-10-4/h7-68H2,1-6H3
• InChIKey: SODILUAZLGXXST-UHFFFAOYSA-N
• XLogP: 18.43
• TPSA: 118.16 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 69
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1191.95
LogP ≤ 5	18.43
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 dodecyl 3-[3-[2-[3-[bis(3-dodecoxy-3-oxopropyl)amino]propyl-propylamino]ethyl-methylamino]propyl-(3-dodecoxy-3-oxopropyl)amino]propanoate?

The IUPAC name of dodecyl 3-[3-[2-[3-[bis(3-dodecoxy-3-oxopropyl)amino]propyl-propylamino]ethyl-methylamino]propyl-(3-dodecoxy-3-oxopropyl)amino]propanoate (CID 73388579) is dodecyl 3-[3-[2-[3-[bis(3-dodecoxy-3-oxopropyl)amino]propyl-propylamino]ethyl-methylamino]propyl-(3-dodecoxy-3-oxopropyl)amino]propanoate.

What is the SMILES notation for dodecyl 3-[3-[2-[3-[bis(3-dodecoxy-3-oxopropyl)amino]propyl-propylamino]ethyl-methylamino]propyl-(3-dodecoxy-3-oxopropyl)amino]propanoate?

The canonical SMILES for dodecyl 3-[3-[2-[3-[bis(3-dodecoxy-3-oxopropyl)amino]propyl-propylamino]ethyl-methylamino]propyl-(3-dodecoxy-3-oxopropyl)amino]propanoate is CCCCCCCCCCCCOC(=O)CCN(CCCN(C)CCN(CCC)CCCN(CCC(=O)OCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCC.

What is the InChIKey of dodecyl 3-[3-[2-[3-[bis(3-dodecoxy-3-oxopropyl)amino]propyl-propylamino]ethyl-methylamino]propyl-(3-dodecoxy-3-oxopropyl)amino]propanoate?

The InChIKey is SODILUAZLGXXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H142N4O8/c1-7-12-16-20-24-28-32-36-40-44-65-81-69(77)50-59-75(60-51-70(78)82-66-45-41-37-33-29-25-21-17-13-8-2)56-48-55-73(6)63-64-74(54-11-5)57-49-58-76(61-52-71(79)83-67-46-42-38-34-30-26-22-18-14-9-3)62-53-72(80)84-68-47-43-39-35-31-27-23-19-15-10-4/h7-68H2,1-6H3.

What are the key properties of dodecyl 3-[3-[2-[3-[bis(3-dodecoxy-3-oxopropyl)amino]propyl-propylamino]ethyl-methylamino]propyl-(3-dodecoxy-3-oxopropyl)amino]propanoate?

dodecyl 3-[3-[2-[3-[bis(3-dodecoxy-3-oxopropyl)amino]propyl-propylamino]ethyl-methylamino]propyl-(3-dodecoxy-3-oxopropyl)amino]propanoate has a molecular weight of 1191.95 g/mol, XLogP of 18.43, 69 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for dodecyl 3-[3-[2-[3-[bis(3-dodecoxy-3-oxopropyl)amino]propyl-propylamino]ethyl-methylamino]propyl-(3-dodecoxy-3-oxopropyl)amino]propanoate is sourced from PubChem (CID 73388579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).