[2-hexadecanoyloxy-3-[hydroxy-[2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoylamino]ethoxy]phosphoryl]oxypropyl] hexadecanoate

C49H86N5O12P — CID 172677172

About [2-hexadecanoyloxy-3-[hydroxy-[2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoylamino]ethoxy]phosphoryl]oxypropyl] hexadecanoate

[2-hexadecanoyloxy-3-[hydroxy-[2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoylamino]ethoxy]phosphoryl]oxypropyl] hexadecanoate (PubChem CID 172677172) has the molecular formula C49H86N5O12P and a molecular weight of 968.22 g/mol. Its IUPAC name is [2-hexadecanoyloxy-3-[hydroxy-[2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoylamino]ethoxy]phosphoryl]oxypropyl] hexadecanoate.

Molecular Properties

• Compound Name: [2-hexadecanoyloxy-3-[hydroxy-[2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoylamino]ethoxy]phosphoryl]oxypropyl] hexadecanoate
• PubChem CID: 172677172
• Molecular Formula: C49H86N5O12P
• Molecular Weight: 968.22 g/mol
• Exact Mass: 967.60
• IUPAC Name: [2-hexadecanoyloxy-3-[hydroxy-[2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoylamino]ethoxy]phosphoryl]oxypropyl] hexadecanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)CCCCCNc1ccc([N+](=O)[O-])c2nonc12)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C49H86N5O12P/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-33-46(56)62-40-42(65-47(57)34-30-26-24-22-20-18-16-14-12-10-8-6-4-2)41-64-67(60,61)63-39-38-51-45(55)32-28-27-31-37-50-43-35-36-44(54(58)59)49-48(43)52-66-53-49/h35-36,42,50H,3-34,37-41H2,1-2H3,(H,51,55)(H,60,61)
• InChIKey: QISJDYCHXWMIAE-UHFFFAOYSA-N
• XLogP: 12.77
• TPSA: 231.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 46
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	968.22
LogP ≤ 5	12.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-hexadecanoyloxy-3-[hydroxy-[2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoylamino]ethoxy]phosphoryl]oxypropyl] hexadecanoate?

The IUPAC name of [2-hexadecanoyloxy-3-[hydroxy-[2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoylamino]ethoxy]phosphoryl]oxypropyl] hexadecanoate (CID 172677172) is [2-hexadecanoyloxy-3-[hydroxy-[2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoylamino]ethoxy]phosphoryl]oxypropyl] hexadecanoate.

What is the SMILES notation for [2-hexadecanoyloxy-3-[hydroxy-[2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoylamino]ethoxy]phosphoryl]oxypropyl] hexadecanoate?

The canonical SMILES for [2-hexadecanoyloxy-3-[hydroxy-[2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoylamino]ethoxy]phosphoryl]oxypropyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)CCCCCNc1ccc([N+](=O)[O-])c2nonc12)OC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [2-hexadecanoyloxy-3-[hydroxy-[2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoylamino]ethoxy]phosphoryl]oxypropyl] hexadecanoate?

The InChIKey is QISJDYCHXWMIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H86N5O12P/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-33-46(56)62-40-42(65-47(57)34-30-26-24-22-20-18-16-14-12-10-8-6-4-2)41-64-67(60,61)63-39-38-51-45(55)32-28-27-31-37-50-43-35-36-44(54(58)59)49-48(43)52-66-53-49/h35-36,42,50H,3-34,37-41H2,1-2H3,(H,51,55)(H,60,61).

What are the key properties of [2-hexadecanoyloxy-3-[hydroxy-[2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoylamino]ethoxy]phosphoryl]oxypropyl] hexadecanoate?

[2-hexadecanoyloxy-3-[hydroxy-[2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoylamino]ethoxy]phosphoryl]oxypropyl] hexadecanoate has a molecular weight of 968.22 g/mol, XLogP of 12.77, 46 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [2-hexadecanoyloxy-3-[hydroxy-[2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoylamino]ethoxy]phosphoryl]oxypropyl] hexadecanoate is sourced from PubChem (CID 172677172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).