3-pentyldecyl 6-hydroxy-7-[2-(4-methylimidazol-1-yl)ethyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]heptanoate

C50H95N3O5 — CID 178085180

About 3-pentyldecyl 6-hydroxy-7-[2-(4-methylimidazol-1-yl)ethyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]heptanoate

3-pentyldecyl 6-hydroxy-7-[2-(4-methylimidazol-1-yl)ethyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]heptanoate (PubChem CID 178085180) has the molecular formula C50H95N3O5 and a molecular weight of 818.33 g/mol. Its IUPAC name is 3-pentyldecyl 6-hydroxy-7-[2-(4-methylimidazol-1-yl)ethyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]heptanoate.

Molecular Properties

• Compound Name: 3-pentyldecyl 6-hydroxy-7-[2-(4-methylimidazol-1-yl)ethyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]heptanoate
• PubChem CID: 178085180
• Molecular Formula: C50H95N3O5
• Molecular Weight: 818.33 g/mol
• Exact Mass: 817.73
• IUPAC Name: 3-pentyldecyl 6-hydroxy-7-[2-(4-methylimidazol-1-yl)ethyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]heptanoate
• SMILES: CCCCCCCC(CCCCC)CCOC(=O)CCCCCCN(CCn1cnc(C)c1)CC(O)CCCCC(=O)OCCC(CCCCC)CCCCCCC
• InChI: InChI=1S/C50H95N3O5/c1-6-10-14-16-22-30-46(28-20-12-8-3)35-40-57-49(55)33-24-18-19-27-37-52(38-39-53-42-45(5)51-44-53)43-48(54)32-25-26-34-50(56)58-41-36-47(29-21-13-9-4)31-23-17-15-11-7-2/h42,44,46-48,54H,6-41,43H2,1-5H3
• InChIKey: IUTRVPVRQKTILV-UHFFFAOYSA-N
• XLogP: 13.35
• TPSA: 93.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 43
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.33
LogP ≤ 5	13.35
H-Bond Donors ≤ 5	1
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-pentyldecyl 6-hydroxy-7-[2-(4-methylimidazol-1-yl)ethyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]heptanoate?

The IUPAC name of 3-pentyldecyl 6-hydroxy-7-[2-(4-methylimidazol-1-yl)ethyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]heptanoate (CID 178085180) is 3-pentyldecyl 6-hydroxy-7-[2-(4-methylimidazol-1-yl)ethyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]heptanoate.

What is the SMILES notation for 3-pentyldecyl 6-hydroxy-7-[2-(4-methylimidazol-1-yl)ethyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]heptanoate?

The canonical SMILES for 3-pentyldecyl 6-hydroxy-7-[2-(4-methylimidazol-1-yl)ethyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]heptanoate is CCCCCCCC(CCCCC)CCOC(=O)CCCCCCN(CCn1cnc(C)c1)CC(O)CCCCC(=O)OCCC(CCCCC)CCCCCCC.

What is the InChIKey of 3-pentyldecyl 6-hydroxy-7-[2-(4-methylimidazol-1-yl)ethyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]heptanoate?

The InChIKey is IUTRVPVRQKTILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H95N3O5/c1-6-10-14-16-22-30-46(28-20-12-8-3)35-40-57-49(55)33-24-18-19-27-37-52(38-39-53-42-45(5)51-44-53)43-48(54)32-25-26-34-50(56)58-41-36-47(29-21-13-9-4)31-23-17-15-11-7-2/h42,44,46-48,54H,6-41,43H2,1-5H3.

What are the key properties of 3-pentyldecyl 6-hydroxy-7-[2-(4-methylimidazol-1-yl)ethyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]heptanoate?

3-pentyldecyl 6-hydroxy-7-[2-(4-methylimidazol-1-yl)ethyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]heptanoate has a molecular weight of 818.33 g/mol, XLogP of 13.35, 43 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-pentyldecyl 6-hydroxy-7-[2-(4-methylimidazol-1-yl)ethyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]heptanoate is sourced from PubChem (CID 178085180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).