3-butylheptyl 8-[3-[(3-nitro-2-pyridinyl)amino]propyl-[8-oxo-8-(3-pentyloctoxy)octyl]amino]octanoate

C48H88N4O6 — CID 170694683

About 3-butylheptyl 8-[3-[(3-nitro-2-pyridinyl)amino]propyl-[8-oxo-8-(3-pentyloctoxy)octyl]amino]octanoate

3-butylheptyl 8-[3-[(3-nitro-2-pyridinyl)amino]propyl-[8-oxo-8-(3-pentyloctoxy)octyl]amino]octanoate (PubChem CID 170694683) has the molecular formula C48H88N4O6 and a molecular weight of 817.25 g/mol. Its IUPAC name is 3-butylheptyl 8-[3-[(3-nitro-2-pyridinyl)amino]propyl-[8-oxo-8-(3-pentyloctoxy)octyl]amino]octanoate.

Molecular Properties

• Compound Name: 3-butylheptyl 8-[3-[(3-nitro-2-pyridinyl)amino]propyl-[8-oxo-8-(3-pentyloctoxy)octyl]amino]octanoate
• PubChem CID: 170694683
• Molecular Formula: C48H88N4O6
• Molecular Weight: 817.25 g/mol
• Exact Mass: 816.67
• IUPAC Name: 3-butylheptyl 8-[3-[(3-nitro-2-pyridinyl)amino]propyl-[8-oxo-8-(3-pentyloctoxy)octyl]amino]octanoate
• SMILES: CCCCCC(CCCCC)CCOC(=O)CCCCCCCN(CCCCCCCC(=O)OCCC(CCCC)CCCC)CCCNc1ncccc1[N+](=O)[O-]
• InChI: InChI=1S/C48H88N4O6/c1-5-9-19-29-44(30-20-10-6-2)35-42-58-47(54)33-22-16-14-18-24-39-51(40-26-37-50-48-45(52(55)56)31-25-36-49-48)38-23-17-13-15-21-32-46(53)57-41-34-43(27-11-7-3)28-12-8-4/h25,31,36,43-44H,5-24,26-30,32-35,37-42H2,1-4H3,(H,49,50)
• InChIKey: RISPSNLUYBICLX-UHFFFAOYSA-N
• XLogP: 13.41
• TPSA: 123.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 42
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.25
LogP ≤ 5	13.41
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-[3-[(3-nitro-2-pyridinyl)amino]propyl-[8-oxo-8-(3-pentyloctoxy)octyl]amino]octanoate?

The IUPAC name of 3-butylheptyl 8-[3-[(3-nitro-2-pyridinyl)amino]propyl-[8-oxo-8-(3-pentyloctoxy)octyl]amino]octanoate (CID 170694683) is 3-butylheptyl 8-[3-[(3-nitro-2-pyridinyl)amino]propyl-[8-oxo-8-(3-pentyloctoxy)octyl]amino]octanoate.

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

The canonical SMILES for 3-butylheptyl 8-[3-[(3-nitro-2-pyridinyl)amino]propyl-[8-oxo-8-(3-pentyloctoxy)octyl]amino]octanoate is CCCCCC(CCCCC)CCOC(=O)CCCCCCCN(CCCCCCCC(=O)OCCC(CCCC)CCCC)CCCNc1ncccc1[N+](=O)[O-].

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

The InChIKey is RISPSNLUYBICLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H88N4O6/c1-5-9-19-29-44(30-20-10-6-2)35-42-58-47(54)33-22-16-14-18-24-39-51(40-26-37-50-48-45(52(55)56)31-25-36-49-48)38-23-17-13-15-21-32-46(53)57-41-34-43(27-11-7-3)28-12-8-4/h25,31,36,43-44H,5-24,26-30,32-35,37-42H2,1-4H3,(H,49,50).

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

3-butylheptyl 8-[3-[(3-nitro-2-pyridinyl)amino]propyl-[8-oxo-8-(3-pentyloctoxy)octyl]amino]octanoate has a molecular weight of 817.25 g/mol, XLogP of 13.41, 42 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butylheptyl 8-[3-[(3-nitro-2-pyridinyl)amino]propyl-[8-oxo-8-(3-pentyloctoxy)octyl]amino]octanoate is sourced from PubChem (CID 170694683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).