6-[2-[cyclobutyl(ethyl)amino]ethyl-[6-(2-hexyldecylamino)-6-oxohexyl]amino]-N-(2-hexyldecyl)hexanamide

C52H104N4O2 — CID 170198532

About 6-[2-[cyclobutyl(ethyl)amino]ethyl-[6-(2-hexyldecylamino)-6-oxohexyl]amino]-N-(2-hexyldecyl)hexanamide

6-[2-[cyclobutyl(ethyl)amino]ethyl-[6-(2-hexyldecylamino)-6-oxohexyl]amino]-N-(2-hexyldecyl)hexanamide (PubChem CID 170198532) has the molecular formula C52H104N4O2 and a molecular weight of 817.43 g/mol. Its IUPAC name is 6-[2-[cyclobutyl(ethyl)amino]ethyl-[6-(2-hexyldecylamino)-6-oxohexyl]amino]-N-(2-hexyldecyl)hexanamide.

Molecular Properties

• Compound Name: 6-[2-[cyclobutyl(ethyl)amino]ethyl-[6-(2-hexyldecylamino)-6-oxohexyl]amino]-N-(2-hexyldecyl)hexanamide
• PubChem CID: 170198532
• Molecular Formula: C52H104N4O2
• Molecular Weight: 817.43 g/mol
• Exact Mass: 816.82
• IUPAC Name: 6-[2-[cyclobutyl(ethyl)amino]ethyl-[6-(2-hexyldecylamino)-6-oxohexyl]amino]-N-(2-hexyldecyl)hexanamide
• SMILES: CCCCCCCCC(CCCCCC)CNC(=O)CCCCCN(CCCCCC(=O)NCC(CCCCCC)CCCCCCCC)CCN(CC)C1CCC1
• InChI: InChI=1S/C52H104N4O2/c1-6-11-15-19-21-27-36-48(34-25-17-13-8-3)46-53-51(57)40-29-23-31-42-55(44-45-56(10-5)50-38-33-39-50)43-32-24-30-41-52(58)54-47-49(35-26-18-14-9-4)37-28-22-20-16-12-7-2/h48-50H,6-47H2,1-5H3,(H,53,57)(H,54,58)
• InChIKey: YLSLCAYFOSAMRN-UHFFFAOYSA-N
• XLogP: 14.19
• TPSA: 64.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 45
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.43
LogP ≤ 5	14.19
H-Bond Donors ≤ 5	2
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 6-[2-[cyclobutyl(ethyl)amino]ethyl-[6-(2-hexyldecylamino)-6-oxohexyl]amino]-N-(2-hexyldecyl)hexanamide?

The IUPAC name of 6-[2-[cyclobutyl(ethyl)amino]ethyl-[6-(2-hexyldecylamino)-6-oxohexyl]amino]-N-(2-hexyldecyl)hexanamide (CID 170198532) is 6-[2-[cyclobutyl(ethyl)amino]ethyl-[6-(2-hexyldecylamino)-6-oxohexyl]amino]-N-(2-hexyldecyl)hexanamide.

What is the SMILES notation for 6-[2-[cyclobutyl(ethyl)amino]ethyl-[6-(2-hexyldecylamino)-6-oxohexyl]amino]-N-(2-hexyldecyl)hexanamide?

The canonical SMILES for 6-[2-[cyclobutyl(ethyl)amino]ethyl-[6-(2-hexyldecylamino)-6-oxohexyl]amino]-N-(2-hexyldecyl)hexanamide is CCCCCCCCC(CCCCCC)CNC(=O)CCCCCN(CCCCCC(=O)NCC(CCCCCC)CCCCCCCC)CCN(CC)C1CCC1.

What is the InChIKey of 6-[2-[cyclobutyl(ethyl)amino]ethyl-[6-(2-hexyldecylamino)-6-oxohexyl]amino]-N-(2-hexyldecyl)hexanamide?

The InChIKey is YLSLCAYFOSAMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H104N4O2/c1-6-11-15-19-21-27-36-48(34-25-17-13-8-3)46-53-51(57)40-29-23-31-42-55(44-45-56(10-5)50-38-33-39-50)43-32-24-30-41-52(58)54-47-49(35-26-18-14-9-4)37-28-22-20-16-12-7-2/h48-50H,6-47H2,1-5H3,(H,53,57)(H,54,58).

What are the key properties of 6-[2-[cyclobutyl(ethyl)amino]ethyl-[6-(2-hexyldecylamino)-6-oxohexyl]amino]-N-(2-hexyldecyl)hexanamide?

6-[2-[cyclobutyl(ethyl)amino]ethyl-[6-(2-hexyldecylamino)-6-oxohexyl]amino]-N-(2-hexyldecyl)hexanamide has a molecular weight of 817.43 g/mol, XLogP of 14.19, 45 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[cyclobutyl(ethyl)amino]ethyl-[6-(2-hexyldecylamino)-6-oxohexyl]amino]-N-(2-hexyldecyl)hexanamide is sourced from PubChem (CID 170198532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).