3-[2-[2-[bis[3-(dodecylamino)-3-oxopropyl]amino]ethyl-(3-oxohexadecyl)amino]ethyl-(6-oxononadecyl)amino]-N-dodecylpropanamide

C84H166N6O5 — CID 58498189

About 3-[2-[2-[bis[3-(dodecylamino)-3-oxopropyl]amino]ethyl-(3-oxohexadecyl)amino]ethyl-(6-oxononadecyl)amino]-N-dodecylpropanamide

3-[2-[2-[bis[3-(dodecylamino)-3-oxopropyl]amino]ethyl-(3-oxohexadecyl)amino]ethyl-(6-oxononadecyl)amino]-N-dodecylpropanamide (PubChem CID 58498189) has the molecular formula C84H166N6O5 and a molecular weight of 1340.29 g/mol. Its IUPAC name is 3-[2-[2-[bis[3-(dodecylamino)-3-oxopropyl]amino]ethyl-(3-oxohexadecyl)amino]ethyl-(6-oxononadecyl)amino]-N-dodecylpropanamide.

Molecular Properties

• Compound Name: 3-[2-[2-[bis[3-(dodecylamino)-3-oxopropyl]amino]ethyl-(3-oxohexadecyl)amino]ethyl-(6-oxononadecyl)amino]-N-dodecylpropanamide
• PubChem CID: 58498189
• Molecular Formula: C84H166N6O5
• Molecular Weight: 1340.29 g/mol
• Exact Mass: 1339.29
• IUPAC Name: 3-[2-[2-[bis[3-(dodecylamino)-3-oxopropyl]amino]ethyl-(3-oxohexadecyl)amino]ethyl-(6-oxononadecyl)amino]-N-dodecylpropanamide
• SMILES: CCCCCCCCCCCCCC(=O)CCCCCN(CCC(=O)NCCCCCCCCCCCC)CCN(CCC(=O)CCCCCCCCCCCCC)CCN(CCC(=O)NCCCCCCCCCCCC)CCC(=O)NCCCCCCCCCCCC
• InChI: InChI=1S/C84H166N6O5/c1-6-11-16-21-26-31-36-38-43-48-54-61-80(91)62-56-53-60-71-88(73-65-82(93)85-68-57-50-45-40-33-28-23-18-13-8-3)76-78-90(72-64-81(92)63-55-49-44-39-37-32-27-22-17-12-7-2)79-77-89(74-66-83(94)86-69-58-51-46-41-34-29-24-19-14-9-4)75-67-84(95)87-70-59-52-47-42-35-30-25-20-15-10-5/h6-79H2,1-5H3,(H,85,93)(H,86,94)(H,87,95)
• InChIKey: IUXCDWYGKWFPFL-UHFFFAOYSA-N
• XLogP: 22.66
• TPSA: 131.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 81
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1340.29
LogP ≤ 5	22.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[bis[3-(dodecylamino)-3-oxopropyl]amino]ethyl-(3-oxohexadecyl)amino]ethyl-(6-oxononadecyl)amino]-N-dodecylpropanamide?

The IUPAC name of 3-[2-[2-[bis[3-(dodecylamino)-3-oxopropyl]amino]ethyl-(3-oxohexadecyl)amino]ethyl-(6-oxononadecyl)amino]-N-dodecylpropanamide (CID 58498189) is 3-[2-[2-[bis[3-(dodecylamino)-3-oxopropyl]amino]ethyl-(3-oxohexadecyl)amino]ethyl-(6-oxononadecyl)amino]-N-dodecylpropanamide.

What is the SMILES notation for 3-[2-[2-[bis[3-(dodecylamino)-3-oxopropyl]amino]ethyl-(3-oxohexadecyl)amino]ethyl-(6-oxononadecyl)amino]-N-dodecylpropanamide?

The canonical SMILES for 3-[2-[2-[bis[3-(dodecylamino)-3-oxopropyl]amino]ethyl-(3-oxohexadecyl)amino]ethyl-(6-oxononadecyl)amino]-N-dodecylpropanamide is CCCCCCCCCCCCCC(=O)CCCCCN(CCC(=O)NCCCCCCCCCCCC)CCN(CCC(=O)CCCCCCCCCCCCC)CCN(CCC(=O)NCCCCCCCCCCCC)CCC(=O)NCCCCCCCCCCCC.

What is the InChIKey of 3-[2-[2-[bis[3-(dodecylamino)-3-oxopropyl]amino]ethyl-(3-oxohexadecyl)amino]ethyl-(6-oxononadecyl)amino]-N-dodecylpropanamide?

The InChIKey is IUXCDWYGKWFPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H166N6O5/c1-6-11-16-21-26-31-36-38-43-48-54-61-80(91)62-56-53-60-71-88(73-65-82(93)85-68-57-50-45-40-33-28-23-18-13-8-3)76-78-90(72-64-81(92)63-55-49-44-39-37-32-27-22-17-12-7-2)79-77-89(74-66-83(94)86-69-58-51-46-41-34-29-24-19-14-9-4)75-67-84(95)87-70-59-52-47-42-35-30-25-20-15-10-5/h6-79H2,1-5H3,(H,85,93)(H,86,94)(H,87,95).

What are the key properties of 3-[2-[2-[bis[3-(dodecylamino)-3-oxopropyl]amino]ethyl-(3-oxohexadecyl)amino]ethyl-(6-oxononadecyl)amino]-N-dodecylpropanamide?

3-[2-[2-[bis[3-(dodecylamino)-3-oxopropyl]amino]ethyl-(3-oxohexadecyl)amino]ethyl-(6-oxononadecyl)amino]-N-dodecylpropanamide has a molecular weight of 1340.29 g/mol, XLogP of 22.66, 81 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[bis[3-(dodecylamino)-3-oxopropyl]amino]ethyl-(3-oxohexadecyl)amino]ethyl-(6-oxononadecyl)amino]-N-dodecylpropanamide is sourced from PubChem (CID 58498189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).