2,3-dioctadecoxypropyl 12-[(7-nitro-[1,2]oxazolo[4,5-c]pyridin-4-yl)amino]dodecanoate

C57H104N4O7 — CID 22677217

About 2,3-dioctadecoxypropyl 12-[(7-nitro-[1,2]oxazolo[4,5-c]pyridin-4-yl)amino]dodecanoate

2,3-dioctadecoxypropyl 12-[(7-nitro-[1,2]oxazolo[4,5-c]pyridin-4-yl)amino]dodecanoate (PubChem CID 22677217) has the molecular formula C57H104N4O7 and a molecular weight of 957.48 g/mol. Its IUPAC name is 2,3-dioctadecoxypropyl 12-[(7-nitro-[1,2]oxazolo[4,5-c]pyridin-4-yl)amino]dodecanoate.

Molecular Properties

• Compound Name: 2,3-dioctadecoxypropyl 12-[(7-nitro-[1,2]oxazolo[4,5-c]pyridin-4-yl)amino]dodecanoate
• PubChem CID: 22677217
• Molecular Formula: C57H104N4O7
• Molecular Weight: 957.48 g/mol
• Exact Mass: 956.79
• IUPAC Name: 2,3-dioctadecoxypropyl 12-[(7-nitro-[1,2]oxazolo[4,5-c]pyridin-4-yl)amino]dodecanoate
• SMILES: CCCCCCCCCCCCCCCCCCOCC(COC(=O)CCCCCCCCCCCNc1ncc([N+](=O)[O-])c2oncc12)OCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C57H104N4O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-30-34-38-42-46-65-50-52(66-47-43-39-35-31-26-24-22-20-18-16-14-12-10-8-6-4-2)51-67-55(62)44-40-36-32-28-27-29-33-37-41-45-58-57-53-48-60-68-56(53)54(49-59-57)61(63)64/h48-49,52H,3-47,50-51H2,1-2H3,(H,58,59)
• InChIKey: HDUCIAYALJNXID-UHFFFAOYSA-N
• XLogP: 17.91
• TPSA: 138.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 53
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	957.48
LogP ≤ 5	17.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 2,3-dioctadecoxypropyl 12-[(7-nitro-[1,2]oxazolo[4,5-c]pyridin-4-yl)amino]dodecanoate?

The IUPAC name of 2,3-dioctadecoxypropyl 12-[(7-nitro-[1,2]oxazolo[4,5-c]pyridin-4-yl)amino]dodecanoate (CID 22677217) is 2,3-dioctadecoxypropyl 12-[(7-nitro-[1,2]oxazolo[4,5-c]pyridin-4-yl)amino]dodecanoate.

What is the SMILES notation for 2,3-dioctadecoxypropyl 12-[(7-nitro-[1,2]oxazolo[4,5-c]pyridin-4-yl)amino]dodecanoate?

The canonical SMILES for 2,3-dioctadecoxypropyl 12-[(7-nitro-[1,2]oxazolo[4,5-c]pyridin-4-yl)amino]dodecanoate is CCCCCCCCCCCCCCCCCCOCC(COC(=O)CCCCCCCCCCCNc1ncc([N+](=O)[O-])c2oncc12)OCCCCCCCCCCCCCCCCCC.

What is the InChIKey of 2,3-dioctadecoxypropyl 12-[(7-nitro-[1,2]oxazolo[4,5-c]pyridin-4-yl)amino]dodecanoate?

The InChIKey is HDUCIAYALJNXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H104N4O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-30-34-38-42-46-65-50-52(66-47-43-39-35-31-26-24-22-20-18-16-14-12-10-8-6-4-2)51-67-55(62)44-40-36-32-28-27-29-33-37-41-45-58-57-53-48-60-68-56(53)54(49-59-57)61(63)64/h48-49,52H,3-47,50-51H2,1-2H3,(H,58,59).

What are the key properties of 2,3-dioctadecoxypropyl 12-[(7-nitro-[1,2]oxazolo[4,5-c]pyridin-4-yl)amino]dodecanoate?

2,3-dioctadecoxypropyl 12-[(7-nitro-[1,2]oxazolo[4,5-c]pyridin-4-yl)amino]dodecanoate has a molecular weight of 957.48 g/mol, XLogP of 17.91, 53 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dioctadecoxypropyl 12-[(7-nitro-[1,2]oxazolo[4,5-c]pyridin-4-yl)amino]dodecanoate is sourced from PubChem (CID 22677217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).