2-[2-(didodecylamino)ethyl-dodecylamino]-1-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethanone

C46H92N4O — CID 129293412

About 2-[2-(didodecylamino)ethyl-dodecylamino]-1-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethanone

2-[2-(didodecylamino)ethyl-dodecylamino]-1-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethanone (PubChem CID 129293412) has the molecular formula C46H92N4O and a molecular weight of 717.27 g/mol. Its IUPAC name is 2-[2-(didodecylamino)ethyl-dodecylamino]-1-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethanone.

Molecular Properties

• Compound Name: 2-[2-(didodecylamino)ethyl-dodecylamino]-1-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethanone
• PubChem CID: 129293412
• Molecular Formula: C46H92N4O
• Molecular Weight: 717.27 g/mol
• Exact Mass: 716.73
• IUPAC Name: 2-[2-(didodecylamino)ethyl-dodecylamino]-1-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethanone
• SMILES: CCCCCCCCCCCCN(CCCCCCCCCCCC)CCN(CCCCCCCCCCCC)CC(=O)N1CC2CC1CN2C
• InChI: InChI=1S/C46H92N4O/c1-5-8-11-14-17-20-23-26-29-32-35-48(36-33-30-27-24-21-18-15-12-9-6-2)38-39-49(37-34-31-28-25-22-19-16-13-10-7-3)43-46(51)50-42-44-40-45(50)41-47(44)4/h44-45H,5-43H2,1-4H3
• InChIKey: BNPVSVVPHJQSBF-UHFFFAOYSA-N
• XLogP: 12.27
• TPSA: 30.03 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 38
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.27
LogP ≤ 5	12.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(didodecylamino)ethyl-dodecylamino]-1-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethanone?

The IUPAC name of 2-[2-(didodecylamino)ethyl-dodecylamino]-1-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethanone (CID 129293412) is 2-[2-(didodecylamino)ethyl-dodecylamino]-1-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethanone.

What is the SMILES notation for 2-[2-(didodecylamino)ethyl-dodecylamino]-1-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethanone?

The canonical SMILES for 2-[2-(didodecylamino)ethyl-dodecylamino]-1-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethanone is CCCCCCCCCCCCN(CCCCCCCCCCCC)CCN(CCCCCCCCCCCC)CC(=O)N1CC2CC1CN2C.

What is the InChIKey of 2-[2-(didodecylamino)ethyl-dodecylamino]-1-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethanone?

The InChIKey is BNPVSVVPHJQSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H92N4O/c1-5-8-11-14-17-20-23-26-29-32-35-48(36-33-30-27-24-21-18-15-12-9-6-2)38-39-49(37-34-31-28-25-22-19-16-13-10-7-3)43-46(51)50-42-44-40-45(50)41-47(44)4/h44-45H,5-43H2,1-4H3.

What are the key properties of 2-[2-(didodecylamino)ethyl-dodecylamino]-1-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethanone?

2-[2-(didodecylamino)ethyl-dodecylamino]-1-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethanone has a molecular weight of 717.27 g/mol, XLogP of 12.27, 38 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(didodecylamino)ethyl-dodecylamino]-1-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethanone is sourced from PubChem (CID 129293412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).