3-[2-[bis[3-oxo-3-(tetradecylamino)propyl]amino]ethyl-[3-oxo-3-(tetradecylamino)propyl]amino]-N-tetradecylpropanamide

C70H140N6O4 — CID 46241399

About 3-[2-[bis[3-oxo-3-(tetradecylamino)propyl]amino]ethyl-[3-oxo-3-(tetradecylamino)propyl]amino]-N-tetradecylpropanamide

3-[2-[bis[3-oxo-3-(tetradecylamino)propyl]amino]ethyl-[3-oxo-3-(tetradecylamino)propyl]amino]-N-tetradecylpropanamide (PubChem CID 46241399) has the molecular formula C70H140N6O4 and a molecular weight of 1129.93 g/mol. Its IUPAC name is 3-[2-[bis[3-oxo-3-(tetradecylamino)propyl]amino]ethyl-[3-oxo-3-(tetradecylamino)propyl]amino]-N-tetradecylpropanamide.

Molecular Properties

• Compound Name: 3-[2-[bis[3-oxo-3-(tetradecylamino)propyl]amino]ethyl-[3-oxo-3-(tetradecylamino)propyl]amino]-N-tetradecylpropanamide
• PubChem CID: 46241399
• Molecular Formula: C70H140N6O4
• Molecular Weight: 1129.93 g/mol
• Exact Mass: 1129.09
• IUPAC Name: 3-[2-[bis[3-oxo-3-(tetradecylamino)propyl]amino]ethyl-[3-oxo-3-(tetradecylamino)propyl]amino]-N-tetradecylpropanamide
• SMILES: CCCCCCCCCCCCCCNC(=O)CCN(CCC(=O)NCCCCCCCCCCCCCC)CCN(CCC(=O)NCCCCCCCCCCCCCC)CCC(=O)NCCCCCCCCCCCCCC
• InChI: InChI=1S/C70H140N6O4/c1-5-9-13-17-21-25-29-33-37-41-45-49-57-71-67(77)53-61-75(62-54-68(78)72-58-50-46-42-38-34-30-26-22-18-14-10-6-2)65-66-76(63-55-69(79)73-59-51-47-43-39-35-31-27-23-19-15-11-7-3)64-56-70(80)74-60-52-48-44-40-36-32-28-24-20-16-12-8-4/h5-66H2,1-4H3,(H,71,77)(H,72,78)(H,73,79)(H,74,80)
• InChIKey: LNQWIASHKDRWMP-UHFFFAOYSA-N
• XLogP: 18.42
• TPSA: 122.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 67
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1129.93
LogP ≤ 5	18.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[bis[3-oxo-3-(tetradecylamino)propyl]amino]ethyl-[3-oxo-3-(tetradecylamino)propyl]amino]-N-tetradecylpropanamide?

The IUPAC name of 3-[2-[bis[3-oxo-3-(tetradecylamino)propyl]amino]ethyl-[3-oxo-3-(tetradecylamino)propyl]amino]-N-tetradecylpropanamide (CID 46241399) is 3-[2-[bis[3-oxo-3-(tetradecylamino)propyl]amino]ethyl-[3-oxo-3-(tetradecylamino)propyl]amino]-N-tetradecylpropanamide.

What is the SMILES notation for 3-[2-[bis[3-oxo-3-(tetradecylamino)propyl]amino]ethyl-[3-oxo-3-(tetradecylamino)propyl]amino]-N-tetradecylpropanamide?

The canonical SMILES for 3-[2-[bis[3-oxo-3-(tetradecylamino)propyl]amino]ethyl-[3-oxo-3-(tetradecylamino)propyl]amino]-N-tetradecylpropanamide is CCCCCCCCCCCCCCNC(=O)CCN(CCC(=O)NCCCCCCCCCCCCCC)CCN(CCC(=O)NCCCCCCCCCCCCCC)CCC(=O)NCCCCCCCCCCCCCC.

What is the InChIKey of 3-[2-[bis[3-oxo-3-(tetradecylamino)propyl]amino]ethyl-[3-oxo-3-(tetradecylamino)propyl]amino]-N-tetradecylpropanamide?

The InChIKey is LNQWIASHKDRWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H140N6O4/c1-5-9-13-17-21-25-29-33-37-41-45-49-57-71-67(77)53-61-75(62-54-68(78)72-58-50-46-42-38-34-30-26-22-18-14-10-6-2)65-66-76(63-55-69(79)73-59-51-47-43-39-35-31-27-23-19-15-11-7-3)64-56-70(80)74-60-52-48-44-40-36-32-28-24-20-16-12-8-4/h5-66H2,1-4H3,(H,71,77)(H,72,78)(H,73,79)(H,74,80).

What are the key properties of 3-[2-[bis[3-oxo-3-(tetradecylamino)propyl]amino]ethyl-[3-oxo-3-(tetradecylamino)propyl]amino]-N-tetradecylpropanamide?

3-[2-[bis[3-oxo-3-(tetradecylamino)propyl]amino]ethyl-[3-oxo-3-(tetradecylamino)propyl]amino]-N-tetradecylpropanamide has a molecular weight of 1129.93 g/mol, XLogP of 18.42, 67 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[bis[3-oxo-3-(tetradecylamino)propyl]amino]ethyl-[3-oxo-3-(tetradecylamino)propyl]amino]-N-tetradecylpropanamide is sourced from PubChem (CID 46241399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).