3-[2-[2-[2-[bis[3-(dodecylamino)-3-oxopropyl]amino]ethyl-(3-oxohexadecyl)amino]ethylamino]ethyl-(3-oxohexadecyl)amino]-N-dodecylpropanamide

C83H165N7O5 — CID 158384217

About 3-[2-[2-[2-[bis[3-(dodecylamino)-3-oxopropyl]amino]ethyl-(3-oxohexadecyl)amino]ethylamino]ethyl-(3-oxohexadecyl)amino]-N-dodecylpropanamide

3-[2-[2-[2-[bis[3-(dodecylamino)-3-oxopropyl]amino]ethyl-(3-oxohexadecyl)amino]ethylamino]ethyl-(3-oxohexadecyl)amino]-N-dodecylpropanamide (PubChem CID 158384217) has the molecular formula C83H165N7O5 and a molecular weight of 1341.28 g/mol. Its IUPAC name is 3-[2-[2-[2-[bis[3-(dodecylamino)-3-oxopropyl]amino]ethyl-(3-oxohexadecyl)amino]ethylamino]ethyl-(3-oxohexadecyl)amino]-N-dodecylpropanamide.

Molecular Properties

• Compound Name: 3-[2-[2-[2-[bis[3-(dodecylamino)-3-oxopropyl]amino]ethyl-(3-oxohexadecyl)amino]ethylamino]ethyl-(3-oxohexadecyl)amino]-N-dodecylpropanamide
• PubChem CID: 158384217
• Molecular Formula: C83H165N7O5
• Molecular Weight: 1341.28 g/mol
• Exact Mass: 1340.29
• IUPAC Name: 3-[2-[2-[2-[bis[3-(dodecylamino)-3-oxopropyl]amino]ethyl-(3-oxohexadecyl)amino]ethylamino]ethyl-(3-oxohexadecyl)amino]-N-dodecylpropanamide
• SMILES: CCCCCCCCCCCCCC(=O)CCN(CCNCCN(CCC(=O)CCCCCCCCCCCCC)CCN(CCC(=O)NCCCCCCCCCCCC)CCC(=O)NCCCCCCCCCCCC)CCC(=O)NCCCCCCCCCCCC
• InChI: InChI=1S/C83H165N7O5/c1-6-11-16-21-26-31-36-38-43-48-53-58-79(91)60-70-88(72-62-81(93)85-65-55-50-45-40-33-28-23-18-13-8-3)75-68-84-69-76-90(71-61-80(92)59-54-49-44-39-37-32-27-22-17-12-7-2)78-77-89(73-63-82(94)86-66-56-51-46-41-34-29-24-19-14-9-4)74-64-83(95)87-67-57-52-47-42-35-30-25-20-15-10-5/h84H,6-78H2,1-5H3,(H,85,93)(H,86,94)(H,87,95)
• InChIKey: HDGFREJAKSPOEN-UHFFFAOYSA-N
• XLogP: 21.08
• TPSA: 143.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 81
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1341.28
LogP ≤ 5	21.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[bis[3-(dodecylamino)-3-oxopropyl]amino]ethyl-(3-oxohexadecyl)amino]ethylamino]ethyl-(3-oxohexadecyl)amino]-N-dodecylpropanamide?

The IUPAC name of 3-[2-[2-[2-[bis[3-(dodecylamino)-3-oxopropyl]amino]ethyl-(3-oxohexadecyl)amino]ethylamino]ethyl-(3-oxohexadecyl)amino]-N-dodecylpropanamide (CID 158384217) is 3-[2-[2-[2-[bis[3-(dodecylamino)-3-oxopropyl]amino]ethyl-(3-oxohexadecyl)amino]ethylamino]ethyl-(3-oxohexadecyl)amino]-N-dodecylpropanamide.

What is the SMILES notation for 3-[2-[2-[2-[bis[3-(dodecylamino)-3-oxopropyl]amino]ethyl-(3-oxohexadecyl)amino]ethylamino]ethyl-(3-oxohexadecyl)amino]-N-dodecylpropanamide?

The canonical SMILES for 3-[2-[2-[2-[bis[3-(dodecylamino)-3-oxopropyl]amino]ethyl-(3-oxohexadecyl)amino]ethylamino]ethyl-(3-oxohexadecyl)amino]-N-dodecylpropanamide is CCCCCCCCCCCCCC(=O)CCN(CCNCCN(CCC(=O)CCCCCCCCCCCCC)CCN(CCC(=O)NCCCCCCCCCCCC)CCC(=O)NCCCCCCCCCCCC)CCC(=O)NCCCCCCCCCCCC.

What is the InChIKey of 3-[2-[2-[2-[bis[3-(dodecylamino)-3-oxopropyl]amino]ethyl-(3-oxohexadecyl)amino]ethylamino]ethyl-(3-oxohexadecyl)amino]-N-dodecylpropanamide?

The InChIKey is HDGFREJAKSPOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H165N7O5/c1-6-11-16-21-26-31-36-38-43-48-53-58-79(91)60-70-88(72-62-81(93)85-65-55-50-45-40-33-28-23-18-13-8-3)75-68-84-69-76-90(71-61-80(92)59-54-49-44-39-37-32-27-22-17-12-7-2)78-77-89(73-63-82(94)86-66-56-51-46-41-34-29-24-19-14-9-4)74-64-83(95)87-67-57-52-47-42-35-30-25-20-15-10-5/h84H,6-78H2,1-5H3,(H,85,93)(H,86,94)(H,87,95).

What are the key properties of 3-[2-[2-[2-[bis[3-(dodecylamino)-3-oxopropyl]amino]ethyl-(3-oxohexadecyl)amino]ethylamino]ethyl-(3-oxohexadecyl)amino]-N-dodecylpropanamide?

3-[2-[2-[2-[bis[3-(dodecylamino)-3-oxopropyl]amino]ethyl-(3-oxohexadecyl)amino]ethylamino]ethyl-(3-oxohexadecyl)amino]-N-dodecylpropanamide has a molecular weight of 1341.28 g/mol, XLogP of 21.08, 81 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[2-[bis[3-(dodecylamino)-3-oxopropyl]amino]ethyl-(3-oxohexadecyl)amino]ethylamino]ethyl-(3-oxohexadecyl)amino]-N-dodecylpropanamide is sourced from PubChem (CID 158384217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).