3-butylheptyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(3-nitro-2-pyridinyl)amino]propyl]amino]octanoate

C52H96N4O6 — CID 170694681

About 3-butylheptyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(3-nitro-2-pyridinyl)amino]propyl]amino]octanoate

3-butylheptyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(3-nitro-2-pyridinyl)amino]propyl]amino]octanoate (PubChem CID 170694681) has the molecular formula C52H96N4O6 and a molecular weight of 873.36 g/mol. Its IUPAC name is 3-butylheptyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(3-nitro-2-pyridinyl)amino]propyl]amino]octanoate.

Molecular Properties

• Compound Name: 3-butylheptyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(3-nitro-2-pyridinyl)amino]propyl]amino]octanoate
• PubChem CID: 170694681
• Molecular Formula: C52H96N4O6
• Molecular Weight: 873.36 g/mol
• Exact Mass: 872.73
• IUPAC Name: 3-butylheptyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(3-nitro-2-pyridinyl)amino]propyl]amino]octanoate
• SMILES: CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCCCCCCC(=O)OCCC(CCCC)CCCC)CCCNc1ncccc1[N+](=O)[O-]
• InChI: InChI=1S/C52H96N4O6/c1-5-9-13-15-19-25-35-48(36-26-20-16-14-10-6-2)62-51(58)39-28-22-18-24-30-44-55(45-32-42-54-52-49(56(59)60)37-31-41-53-52)43-29-23-17-21-27-38-50(57)61-46-40-47(33-11-7-3)34-12-8-4/h31,37,41,47-48H,5-30,32-36,38-40,42-46H2,1-4H3,(H,53,54)
• InChIKey: JBEWAUMVJNICBO-UHFFFAOYSA-N
• XLogP: 15.12
• TPSA: 123.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 46
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	873.36
LogP ≤ 5	15.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-butylheptyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(3-nitro-2-pyridinyl)amino]propyl]amino]octanoate?

The IUPAC name of 3-butylheptyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(3-nitro-2-pyridinyl)amino]propyl]amino]octanoate (CID 170694681) is 3-butylheptyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(3-nitro-2-pyridinyl)amino]propyl]amino]octanoate.

What is the SMILES notation for 3-butylheptyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(3-nitro-2-pyridinyl)amino]propyl]amino]octanoate?

The canonical SMILES for 3-butylheptyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(3-nitro-2-pyridinyl)amino]propyl]amino]octanoate is CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCCCCCCC(=O)OCCC(CCCC)CCCC)CCCNc1ncccc1[N+](=O)[O-].

What is the InChIKey of 3-butylheptyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(3-nitro-2-pyridinyl)amino]propyl]amino]octanoate?

The InChIKey is JBEWAUMVJNICBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H96N4O6/c1-5-9-13-15-19-25-35-48(36-26-20-16-14-10-6-2)62-51(58)39-28-22-18-24-30-44-55(45-32-42-54-52-49(56(59)60)37-31-41-53-52)43-29-23-17-21-27-38-50(57)61-46-40-47(33-11-7-3)34-12-8-4/h31,37,41,47-48H,5-30,32-36,38-40,42-46H2,1-4H3,(H,53,54).

What are the key properties of 3-butylheptyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(3-nitro-2-pyridinyl)amino]propyl]amino]octanoate?

3-butylheptyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(3-nitro-2-pyridinyl)amino]propyl]amino]octanoate has a molecular weight of 873.36 g/mol, XLogP of 15.12, 46 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butylheptyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(3-nitro-2-pyridinyl)amino]propyl]amino]octanoate is sourced from PubChem (CID 170694681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).