3-butylheptyl 8-[3-[(3-amino-2-pyridinyl)amino]propyl-(8-oxo-8-pentadecan-8-yloxyoctyl)amino]octanoate

C50H94N4O4 — CID 167180902

About 3-butylheptyl 8-[3-[(3-amino-2-pyridinyl)amino]propyl-(8-oxo-8-pentadecan-8-yloxyoctyl)amino]octanoate

3-butylheptyl 8-[3-[(3-amino-2-pyridinyl)amino]propyl-(8-oxo-8-pentadecan-8-yloxyoctyl)amino]octanoate (PubChem CID 167180902) has the molecular formula C50H94N4O4 and a molecular weight of 815.33 g/mol. Its IUPAC name is 3-butylheptyl 8-[3-[(3-amino-2-pyridinyl)amino]propyl-(8-oxo-8-pentadecan-8-yloxyoctyl)amino]octanoate.

Molecular Properties

• Compound Name: 3-butylheptyl 8-[3-[(3-amino-2-pyridinyl)amino]propyl-(8-oxo-8-pentadecan-8-yloxyoctyl)amino]octanoate
• PubChem CID: 167180902
• Molecular Formula: C50H94N4O4
• Molecular Weight: 815.33 g/mol
• Exact Mass: 814.73
• IUPAC Name: 3-butylheptyl 8-[3-[(3-amino-2-pyridinyl)amino]propyl-(8-oxo-8-pentadecan-8-yloxyoctyl)amino]octanoate
• SMILES: CCCCCCCC(CCCCCCC)OC(=O)CCCCCCCN(CCCCCCCC(=O)OCCC(CCCC)CCCC)CCCNc1ncccc1N
• InChI: InChI=1S/C50H94N4O4/c1-5-9-13-17-23-33-46(34-24-18-14-10-6-2)58-49(56)37-26-20-16-22-28-42-54(43-30-40-53-50-47(51)35-29-39-52-50)41-27-21-15-19-25-36-48(55)57-44-38-45(31-11-7-3)32-12-8-4/h29,35,39,45-46H,5-28,30-34,36-38,40-44,51H2,1-4H3,(H,52,53)
• InChIKey: WMEDJIWIQUNBJI-UHFFFAOYSA-N
• XLogP: 14.01
• TPSA: 106.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 43
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.33
LogP ≤ 5	14.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-butylheptyl 8-[3-[(3-amino-2-pyridinyl)amino]propyl-(8-oxo-8-pentadecan-8-yloxyoctyl)amino]octanoate?

The IUPAC name of 3-butylheptyl 8-[3-[(3-amino-2-pyridinyl)amino]propyl-(8-oxo-8-pentadecan-8-yloxyoctyl)amino]octanoate (CID 167180902) is 3-butylheptyl 8-[3-[(3-amino-2-pyridinyl)amino]propyl-(8-oxo-8-pentadecan-8-yloxyoctyl)amino]octanoate.

What is the SMILES notation for 3-butylheptyl 8-[3-[(3-amino-2-pyridinyl)amino]propyl-(8-oxo-8-pentadecan-8-yloxyoctyl)amino]octanoate?

The canonical SMILES for 3-butylheptyl 8-[3-[(3-amino-2-pyridinyl)amino]propyl-(8-oxo-8-pentadecan-8-yloxyoctyl)amino]octanoate is CCCCCCCC(CCCCCCC)OC(=O)CCCCCCCN(CCCCCCCC(=O)OCCC(CCCC)CCCC)CCCNc1ncccc1N.

What is the InChIKey of 3-butylheptyl 8-[3-[(3-amino-2-pyridinyl)amino]propyl-(8-oxo-8-pentadecan-8-yloxyoctyl)amino]octanoate?

The InChIKey is WMEDJIWIQUNBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H94N4O4/c1-5-9-13-17-23-33-46(34-24-18-14-10-6-2)58-49(56)37-26-20-16-22-28-42-54(43-30-40-53-50-47(51)35-29-39-52-50)41-27-21-15-19-25-36-48(55)57-44-38-45(31-11-7-3)32-12-8-4/h29,35,39,45-46H,5-28,30-34,36-38,40-44,51H2,1-4H3,(H,52,53).

What are the key properties of 3-butylheptyl 8-[3-[(3-amino-2-pyridinyl)amino]propyl-(8-oxo-8-pentadecan-8-yloxyoctyl)amino]octanoate?

3-butylheptyl 8-[3-[(3-amino-2-pyridinyl)amino]propyl-(8-oxo-8-pentadecan-8-yloxyoctyl)amino]octanoate has a molecular weight of 815.33 g/mol, XLogP of 14.01, 43 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butylheptyl 8-[3-[(3-amino-2-pyridinyl)amino]propyl-(8-oxo-8-pentadecan-8-yloxyoctyl)amino]octanoate is sourced from PubChem (CID 167180902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).