dodecyl 3-[3-[4-[3-[bis(3-dodecoxy-3-oxopropyl)amino]propyl]piperazin-1-yl]propyl-(3-dodecoxy-3-oxopropyl)amino]propanoate

C70H136N4O8 — CID 73388404

About dodecyl 3-[3-[4-[3-[bis(3-dodecoxy-3-oxopropyl)amino]propyl]piperazin-1-yl]propyl-(3-dodecoxy-3-oxopropyl)amino]propanoate

dodecyl 3-[3-[4-[3-[bis(3-dodecoxy-3-oxopropyl)amino]propyl]piperazin-1-yl]propyl-(3-dodecoxy-3-oxopropyl)amino]propanoate (PubChem CID 73388404) has the molecular formula C70H136N4O8 and a molecular weight of 1161.88 g/mol. Its IUPAC name is dodecyl 3-[3-[4-[3-[bis(3-dodecoxy-3-oxopropyl)amino]propyl]piperazin-1-yl]propyl-(3-dodecoxy-3-oxopropyl)amino]propanoate.

Molecular Properties

• Compound Name: dodecyl 3-[3-[4-[3-[bis(3-dodecoxy-3-oxopropyl)amino]propyl]piperazin-1-yl]propyl-(3-dodecoxy-3-oxopropyl)amino]propanoate
• PubChem CID: 73388404
• Molecular Formula: C70H136N4O8
• Molecular Weight: 1161.88 g/mol
• Exact Mass: 1161.04
• IUPAC Name: dodecyl 3-[3-[4-[3-[bis(3-dodecoxy-3-oxopropyl)amino]propyl]piperazin-1-yl]propyl-(3-dodecoxy-3-oxopropyl)amino]propanoate
• SMILES: CCCCCCCCCCCCOC(=O)CCN(CCCN1CCN(CCCN(CCC(=O)OCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCC)CC1)CCC(=O)OCCCCCCCCCCCC
• InChI: InChI=1S/C70H136N4O8/c1-5-9-13-17-21-25-29-33-37-41-63-79-67(75)47-55-71(56-48-68(76)80-64-42-38-34-30-26-22-18-14-10-6-2)51-45-53-73-59-61-74(62-60-73)54-46-52-72(57-49-69(77)81-65-43-39-35-31-27-23-19-15-11-7-3)58-50-70(78)82-66-44-40-36-32-28-24-20-16-12-8-4/h5-66H2,1-4H3
• InChIKey: DPJXWGBKCLHJTD-UHFFFAOYSA-N
• XLogP: 17.41
• TPSA: 118.16 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 64
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1161.88
LogP ≤ 5	17.41
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-[4-[3-[bis(3-dodecoxy-3-oxopropyl)amino]propyl]piperazin-1-yl]propyl-(3-dodecoxy-3-oxopropyl)amino]propanoate?

The IUPAC name of dodecyl 3-[3-[4-[3-[bis(3-dodecoxy-3-oxopropyl)amino]propyl]piperazin-1-yl]propyl-(3-dodecoxy-3-oxopropyl)amino]propanoate (CID 73388404) is dodecyl 3-[3-[4-[3-[bis(3-dodecoxy-3-oxopropyl)amino]propyl]piperazin-1-yl]propyl-(3-dodecoxy-3-oxopropyl)amino]propanoate.

What is the SMILES notation for dodecyl 3-[3-[4-[3-[bis(3-dodecoxy-3-oxopropyl)amino]propyl]piperazin-1-yl]propyl-(3-dodecoxy-3-oxopropyl)amino]propanoate?

The canonical SMILES for dodecyl 3-[3-[4-[3-[bis(3-dodecoxy-3-oxopropyl)amino]propyl]piperazin-1-yl]propyl-(3-dodecoxy-3-oxopropyl)amino]propanoate is CCCCCCCCCCCCOC(=O)CCN(CCCN1CCN(CCCN(CCC(=O)OCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCC)CC1)CCC(=O)OCCCCCCCCCCCC.

What is the InChIKey of dodecyl 3-[3-[4-[3-[bis(3-dodecoxy-3-oxopropyl)amino]propyl]piperazin-1-yl]propyl-(3-dodecoxy-3-oxopropyl)amino]propanoate?

The InChIKey is DPJXWGBKCLHJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H136N4O8/c1-5-9-13-17-21-25-29-33-37-41-63-79-67(75)47-55-71(56-48-68(76)80-64-42-38-34-30-26-22-18-14-10-6-2)51-45-53-73-59-61-74(62-60-73)54-46-52-72(57-49-69(77)81-65-43-39-35-31-27-23-19-15-11-7-3)58-50-70(78)82-66-44-40-36-32-28-24-20-16-12-8-4/h5-66H2,1-4H3.

What are the key properties of dodecyl 3-[3-[4-[3-[bis(3-dodecoxy-3-oxopropyl)amino]propyl]piperazin-1-yl]propyl-(3-dodecoxy-3-oxopropyl)amino]propanoate?

dodecyl 3-[3-[4-[3-[bis(3-dodecoxy-3-oxopropyl)amino]propyl]piperazin-1-yl]propyl-(3-dodecoxy-3-oxopropyl)amino]propanoate has a molecular weight of 1161.88 g/mol, XLogP of 17.41, 64 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for dodecyl 3-[3-[4-[3-[bis(3-dodecoxy-3-oxopropyl)amino]propyl]piperazin-1-yl]propyl-(3-dodecoxy-3-oxopropyl)amino]propanoate is sourced from PubChem (CID 73388404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).