3-[2-[bis(2-hydroxyethyl)amino]ethylamino]-N-pentadecylpropanamide;3-[2-[2-hydroxyethyl(propyl)amino]ethyl-[3-oxo-3-(pentadecylamino)propyl]amino]-N-pentadecylpropanamide

C67H139N7O6 — CID 161095929

About 3-[2-[bis(2-hydroxyethyl)amino]ethylamino]-N-pentadecylpropanamide;3-[2-[2-hydroxyethyl(propyl)amino]ethyl-[3-oxo-3-(pentadecylamino)propyl]amino]-N-pentadecylpropanamide

3-[2-[bis(2-hydroxyethyl)amino]ethylamino]-N-pentadecylpropanamide;3-[2-[2-hydroxyethyl(propyl)amino]ethyl-[3-oxo-3-(pentadecylamino)propyl]amino]-N-pentadecylpropanamide (PubChem CID 161095929) has the molecular formula C67H139N7O6 and a molecular weight of 1138.89 g/mol. Its IUPAC name is 3-[2-[bis(2-hydroxyethyl)amino]ethylamino]-N-pentadecylpropanamide;3-[2-[2-hydroxyethyl(propyl)amino]ethyl-[3-oxo-3-(pentadecylamino)propyl]amino]-N-pentadecylpropanamide.

Molecular Properties

• Compound Name: 3-[2-[bis(2-hydroxyethyl)amino]ethylamino]-N-pentadecylpropanamide;3-[2-[2-hydroxyethyl(propyl)amino]ethyl-[3-oxo-3-(pentadecylamino)propyl]amino]-N-pentadecylpropanamide
• PubChem CID: 161095929
• Molecular Formula: C67H139N7O6
• Molecular Weight: 1138.89 g/mol
• Exact Mass: 1138.08
• IUPAC Name: 3-[2-[bis(2-hydroxyethyl)amino]ethylamino]-N-pentadecylpropanamide;3-[2-[2-hydroxyethyl(propyl)amino]ethyl-[3-oxo-3-(pentadecylamino)propyl]amino]-N-pentadecylpropanamide
• SMILES: CCCCCCCCCCCCCCCNC(=O)CCN(CCC(=O)NCCCCCCCCCCCCCCC)CCN(CCC)CCO.CCCCCCCCCCCCCCCNC(=O)CCNCCN(CCO)CCO
• InChI: InChI=1S/C43H88N4O3.C24H51N3O3/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-33-44-42(49)31-36-47(39-38-46(35-6-3)40-41-48)37-32-43(50)45-34-30-28-26-24-22-20-18-16-14-12-10-8-5-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-26-24(30)15-17-25-18-19-27(20-22-28)21-23-29/h48H,4-41H2,1-3H3,(H,44,49)(H,45,50);25,28-29H,2-23H2,1H3,(H,26,30)
• InChIKey: UHUGXGKNCSFUBJ-UHFFFAOYSA-N
• XLogP: 13.65
• TPSA: 169.74 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 65
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1138.89
LogP ≤ 5	13.65
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

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(2-hydroxyethyl)amino]ethylamino]-N-pentadecylpropanamide;3-[2-[2-hydroxyethyl(propyl)amino]ethyl-[3-oxo-3-(pentadecylamino)propyl]amino]-N-pentadecylpropanamide?

The IUPAC name of 3-[2-[bis(2-hydroxyethyl)amino]ethylamino]-N-pentadecylpropanamide;3-[2-[2-hydroxyethyl(propyl)amino]ethyl-[3-oxo-3-(pentadecylamino)propyl]amino]-N-pentadecylpropanamide (CID 161095929) is 3-[2-[bis(2-hydroxyethyl)amino]ethylamino]-N-pentadecylpropanamide;3-[2-[2-hydroxyethyl(propyl)amino]ethyl-[3-oxo-3-(pentadecylamino)propyl]amino]-N-pentadecylpropanamide.

What is the SMILES notation for 3-[2-[bis(2-hydroxyethyl)amino]ethylamino]-N-pentadecylpropanamide;3-[2-[2-hydroxyethyl(propyl)amino]ethyl-[3-oxo-3-(pentadecylamino)propyl]amino]-N-pentadecylpropanamide?

The canonical SMILES for 3-[2-[bis(2-hydroxyethyl)amino]ethylamino]-N-pentadecylpropanamide;3-[2-[2-hydroxyethyl(propyl)amino]ethyl-[3-oxo-3-(pentadecylamino)propyl]amino]-N-pentadecylpropanamide is CCCCCCCCCCCCCCCNC(=O)CCN(CCC(=O)NCCCCCCCCCCCCCCC)CCN(CCC)CCO.CCCCCCCCCCCCCCCNC(=O)CCNCCN(CCO)CCO.

What is the InChIKey of 3-[2-[bis(2-hydroxyethyl)amino]ethylamino]-N-pentadecylpropanamide;3-[2-[2-hydroxyethyl(propyl)amino]ethyl-[3-oxo-3-(pentadecylamino)propyl]amino]-N-pentadecylpropanamide?

The InChIKey is UHUGXGKNCSFUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H88N4O3.C24H51N3O3/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-33-44-42(49)31-36-47(39-38-46(35-6-3)40-41-48)37-32-43(50)45-34-30-28-26-24-22-20-18-16-14-12-10-8-5-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-26-24(30)15-17-25-18-19-27(20-22-28)21-23-29/h48H,4-41H2,1-3H3,(H,44,49)(H,45,50);25,28-29H,2-23H2,1H3,(H,26,30).

What are the key properties of 3-[2-[bis(2-hydroxyethyl)amino]ethylamino]-N-pentadecylpropanamide;3-[2-[2-hydroxyethyl(propyl)amino]ethyl-[3-oxo-3-(pentadecylamino)propyl]amino]-N-pentadecylpropanamide?

3-[2-[bis(2-hydroxyethyl)amino]ethylamino]-N-pentadecylpropanamide;3-[2-[2-hydroxyethyl(propyl)amino]ethyl-[3-oxo-3-(pentadecylamino)propyl]amino]-N-pentadecylpropanamide has a molecular weight of 1138.89 g/mol, XLogP of 13.65, 65 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[bis(2-hydroxyethyl)amino]ethylamino]-N-pentadecylpropanamide;3-[2-[2-hydroxyethyl(propyl)amino]ethyl-[3-oxo-3-(pentadecylamino)propyl]amino]-N-pentadecylpropanamide is sourced from PubChem (CID 161095929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).