2-hexyldecyl 7-[2-[cyclobutyl-[4-(dimethylamino)butyl]amino]ethyl-[7-(2-hexyldecoxy)-7-oxoheptyl]amino]heptanoate

C58H115N3O4 — CID 170609404

About 2-hexyldecyl 7-[2-[cyclobutyl-[4-(dimethylamino)butyl]amino]ethyl-[7-(2-hexyldecoxy)-7-oxoheptyl]amino]heptanoate

2-hexyldecyl 7-[2-[cyclobutyl-[4-(dimethylamino)butyl]amino]ethyl-[7-(2-hexyldecoxy)-7-oxoheptyl]amino]heptanoate (PubChem CID 170609404) has the molecular formula C58H115N3O4 and a molecular weight of 918.57 g/mol. Its IUPAC name is 2-hexyldecyl 7-[2-[cyclobutyl-[4-(dimethylamino)butyl]amino]ethyl-[7-(2-hexyldecoxy)-7-oxoheptyl]amino]heptanoate.

Molecular Properties

• Compound Name: 2-hexyldecyl 7-[2-[cyclobutyl-[4-(dimethylamino)butyl]amino]ethyl-[7-(2-hexyldecoxy)-7-oxoheptyl]amino]heptanoate
• PubChem CID: 170609404
• Molecular Formula: C58H115N3O4
• Molecular Weight: 918.57 g/mol
• Exact Mass: 917.89
• IUPAC Name: 2-hexyldecyl 7-[2-[cyclobutyl-[4-(dimethylamino)butyl]amino]ethyl-[7-(2-hexyldecoxy)-7-oxoheptyl]amino]heptanoate
• SMILES: CCCCCCCCC(CCCCCC)COC(=O)CCCCCCN(CCCCCCC(=O)OCC(CCCCCC)CCCCCCCC)CCN(CCCCN(C)C)C1CCC1
• InChI: InChI=1S/C58H115N3O4/c1-7-11-15-19-21-29-40-54(38-27-17-13-9-3)52-64-57(62)44-31-23-25-33-47-60(50-51-61(56-42-37-43-56)49-36-35-46-59(5)6)48-34-26-24-32-45-58(63)65-53-55(39-28-18-14-10-4)41-30-22-20-16-12-8-2/h54-56H,7-53H2,1-6H3
• InChIKey: HDBOCVBAEKZZRH-UHFFFAOYSA-N
• XLogP: 16.15
• TPSA: 62.32 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 51
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	918.57
LogP ≤ 5	16.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-hexyldecyl 7-[2-[cyclobutyl-[4-(dimethylamino)butyl]amino]ethyl-[7-(2-hexyldecoxy)-7-oxoheptyl]amino]heptanoate?

The IUPAC name of 2-hexyldecyl 7-[2-[cyclobutyl-[4-(dimethylamino)butyl]amino]ethyl-[7-(2-hexyldecoxy)-7-oxoheptyl]amino]heptanoate (CID 170609404) is 2-hexyldecyl 7-[2-[cyclobutyl-[4-(dimethylamino)butyl]amino]ethyl-[7-(2-hexyldecoxy)-7-oxoheptyl]amino]heptanoate.

What is the SMILES notation for 2-hexyldecyl 7-[2-[cyclobutyl-[4-(dimethylamino)butyl]amino]ethyl-[7-(2-hexyldecoxy)-7-oxoheptyl]amino]heptanoate?

The canonical SMILES for 2-hexyldecyl 7-[2-[cyclobutyl-[4-(dimethylamino)butyl]amino]ethyl-[7-(2-hexyldecoxy)-7-oxoheptyl]amino]heptanoate is CCCCCCCCC(CCCCCC)COC(=O)CCCCCCN(CCCCCCC(=O)OCC(CCCCCC)CCCCCCCC)CCN(CCCCN(C)C)C1CCC1.

What is the InChIKey of 2-hexyldecyl 7-[2-[cyclobutyl-[4-(dimethylamino)butyl]amino]ethyl-[7-(2-hexyldecoxy)-7-oxoheptyl]amino]heptanoate?

The InChIKey is HDBOCVBAEKZZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H115N3O4/c1-7-11-15-19-21-29-40-54(38-27-17-13-9-3)52-64-57(62)44-31-23-25-33-47-60(50-51-61(56-42-37-43-56)49-36-35-46-59(5)6)48-34-26-24-32-45-58(63)65-53-55(39-28-18-14-10-4)41-30-22-20-16-12-8-2/h54-56H,7-53H2,1-6H3.

What are the key properties of 2-hexyldecyl 7-[2-[cyclobutyl-[4-(dimethylamino)butyl]amino]ethyl-[7-(2-hexyldecoxy)-7-oxoheptyl]amino]heptanoate?

2-hexyldecyl 7-[2-[cyclobutyl-[4-(dimethylamino)butyl]amino]ethyl-[7-(2-hexyldecoxy)-7-oxoheptyl]amino]heptanoate has a molecular weight of 918.57 g/mol, XLogP of 16.15, 51 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hexyldecyl 7-[2-[cyclobutyl-[4-(dimethylamino)butyl]amino]ethyl-[7-(2-hexyldecoxy)-7-oxoheptyl]amino]heptanoate is sourced from PubChem (CID 170609404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).