N-[2-[2-[9-(2-aminoethylamino)-8-[[2-[2-[2-(dodecanoylamino)ethoxy]ethoxy]acetyl]amino]-2,9-dioxononoxy]ethoxy]ethyl]dodecanamide

C45H87N5O9 — CID 162073542

About N-[2-[2-[9-(2-aminoethylamino)-8-[[2-[2-[2-(dodecanoylamino)ethoxy]ethoxy]acetyl]amino]-2,9-dioxononoxy]ethoxy]ethyl]dodecanamide

N-[2-[2-[9-(2-aminoethylamino)-8-[[2-[2-[2-(dodecanoylamino)ethoxy]ethoxy]acetyl]amino]-2,9-dioxononoxy]ethoxy]ethyl]dodecanamide (PubChem CID 162073542) has the molecular formula C45H87N5O9 and a molecular weight of 842.22 g/mol. Its IUPAC name is N-[2-[2-[9-(2-aminoethylamino)-8-[[2-[2-[2-(dodecanoylamino)ethoxy]ethoxy]acetyl]amino]-2,9-dioxononoxy]ethoxy]ethyl]dodecanamide.

Molecular Properties

• Compound Name: N-[2-[2-[9-(2-aminoethylamino)-8-[[2-[2-[2-(dodecanoylamino)ethoxy]ethoxy]acetyl]amino]-2,9-dioxononoxy]ethoxy]ethyl]dodecanamide
• PubChem CID: 162073542
• Molecular Formula: C45H87N5O9
• Molecular Weight: 842.22 g/mol
• Exact Mass: 841.65
• IUPAC Name: N-[2-[2-[9-(2-aminoethylamino)-8-[[2-[2-[2-(dodecanoylamino)ethoxy]ethoxy]acetyl]amino]-2,9-dioxononoxy]ethoxy]ethyl]dodecanamide
• SMILES: CCCCCCCCCCCC(=O)NCCOCCOCC(=O)CCCCCC(NC(=O)COCCOCCNC(=O)CCCCCCCCCCC)C(=O)NCCN
• InChI: InChI=1S/C45H87N5O9/c1-3-5-7-9-11-13-15-17-22-26-42(52)47-30-32-56-34-36-58-38-40(51)24-20-19-21-25-41(45(55)49-29-28-46)50-44(54)39-59-37-35-57-33-31-48-43(53)27-23-18-16-14-12-10-8-6-4-2/h41H,3-39,46H2,1-2H3,(H,47,52)(H,48,53)(H,49,55)(H,50,54)
• InChIKey: ZBKGYXSFWUHSKF-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 196.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 46
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.22
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	5
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 N-[2-[2-[9-(2-aminoethylamino)-8-[[2-[2-[2-(dodecanoylamino)ethoxy]ethoxy]acetyl]amino]-2,9-dioxononoxy]ethoxy]ethyl]dodecanamide?

The IUPAC name of N-[2-[2-[9-(2-aminoethylamino)-8-[[2-[2-[2-(dodecanoylamino)ethoxy]ethoxy]acetyl]amino]-2,9-dioxononoxy]ethoxy]ethyl]dodecanamide (CID 162073542) is N-[2-[2-[9-(2-aminoethylamino)-8-[[2-[2-[2-(dodecanoylamino)ethoxy]ethoxy]acetyl]amino]-2,9-dioxononoxy]ethoxy]ethyl]dodecanamide.

What is the SMILES notation for N-[2-[2-[9-(2-aminoethylamino)-8-[[2-[2-[2-(dodecanoylamino)ethoxy]ethoxy]acetyl]amino]-2,9-dioxononoxy]ethoxy]ethyl]dodecanamide?

The canonical SMILES for N-[2-[2-[9-(2-aminoethylamino)-8-[[2-[2-[2-(dodecanoylamino)ethoxy]ethoxy]acetyl]amino]-2,9-dioxononoxy]ethoxy]ethyl]dodecanamide is CCCCCCCCCCCC(=O)NCCOCCOCC(=O)CCCCCC(NC(=O)COCCOCCNC(=O)CCCCCCCCCCC)C(=O)NCCN.

What is the InChIKey of N-[2-[2-[9-(2-aminoethylamino)-8-[[2-[2-[2-(dodecanoylamino)ethoxy]ethoxy]acetyl]amino]-2,9-dioxononoxy]ethoxy]ethyl]dodecanamide?

The InChIKey is ZBKGYXSFWUHSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H87N5O9/c1-3-5-7-9-11-13-15-17-22-26-42(52)47-30-32-56-34-36-58-38-40(51)24-20-19-21-25-41(45(55)49-29-28-46)50-44(54)39-59-37-35-57-33-31-48-43(53)27-23-18-16-14-12-10-8-6-4-2/h41H,3-39,46H2,1-2H3,(H,47,52)(H,48,53)(H,49,55)(H,50,54).

What are the key properties of N-[2-[2-[9-(2-aminoethylamino)-8-[[2-[2-[2-(dodecanoylamino)ethoxy]ethoxy]acetyl]amino]-2,9-dioxononoxy]ethoxy]ethyl]dodecanamide?

N-[2-[2-[9-(2-aminoethylamino)-8-[[2-[2-[2-(dodecanoylamino)ethoxy]ethoxy]acetyl]amino]-2,9-dioxononoxy]ethoxy]ethyl]dodecanamide has a molecular weight of 842.22 g/mol, XLogP of 6.21, 46 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[9-(2-aminoethylamino)-8-[[2-[2-[2-(dodecanoylamino)ethoxy]ethoxy]acetyl]amino]-2,9-dioxononoxy]ethoxy]ethyl]dodecanamide is sourced from PubChem (CID 162073542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).