2-[11-[10-[hydroxy-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoyloxy]undecyl-[(Z)-octadec-9-enyl]amino]ethylphosphonic acid

C59H115N2O6P — CID 171586219

About 2-[11-[10-[hydroxy-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoyloxy]undecyl-[(Z)-octadec-9-enyl]amino]ethylphosphonic acid

2-[11-[10-[hydroxy-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoyloxy]undecyl-[(Z)-octadec-9-enyl]amino]ethylphosphonic acid (PubChem CID 171586219) has the molecular formula C59H115N2O6P and a molecular weight of 979.55 g/mol. Its IUPAC name is 2-[11-[10-[hydroxy-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoyloxy]undecyl-[(Z)-octadec-9-enyl]amino]ethylphosphonic acid.

Molecular Properties

• Compound Name: 2-[11-[10-[hydroxy-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoyloxy]undecyl-[(Z)-octadec-9-enyl]amino]ethylphosphonic acid
• PubChem CID: 171586219
• Molecular Formula: C59H115N2O6P
• Molecular Weight: 979.55 g/mol
• Exact Mass: 978.85
• IUPAC Name: 2-[11-[10-[hydroxy-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoyloxy]undecyl-[(Z)-octadec-9-enyl]amino]ethylphosphonic acid
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCN(O)CCCCCCCCCC(=O)OCCCCCCCCCCCN(CCCCCCCC/C=C\CCCCCCCC)CCP(=O)(O)O
• InChI: InChI=1S/C59H115N2O6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-28-34-40-46-52-60(56-58-68(64,65)66)53-47-41-35-29-27-31-38-44-50-57-67-59(62)51-45-39-33-32-37-43-49-55-61(63)54-48-42-36-30-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,63H,3-11,13,15-16,21-58H2,1-2H3,(H2,64,65,66)/b14-12-,19-17-,20-18-
• InChIKey: FBCSUBWNJWZFOB-RQOIEFAZSA-N
• XLogP: 18.18
• TPSA: 110.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 56
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	979.55
LogP ≤ 5	18.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[11-[10-[hydroxy-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoyloxy]undecyl-[(Z)-octadec-9-enyl]amino]ethylphosphonic acid?

The IUPAC name of 2-[11-[10-[hydroxy-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoyloxy]undecyl-[(Z)-octadec-9-enyl]amino]ethylphosphonic acid (CID 171586219) is 2-[11-[10-[hydroxy-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoyloxy]undecyl-[(Z)-octadec-9-enyl]amino]ethylphosphonic acid.

What is the SMILES notation for 2-[11-[10-[hydroxy-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoyloxy]undecyl-[(Z)-octadec-9-enyl]amino]ethylphosphonic acid?

The canonical SMILES for 2-[11-[10-[hydroxy-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoyloxy]undecyl-[(Z)-octadec-9-enyl]amino]ethylphosphonic acid is CCCCC/C=C\C/C=C\CCCCCCCCN(O)CCCCCCCCCC(=O)OCCCCCCCCCCCN(CCCCCCCC/C=C\CCCCCCCC)CCP(=O)(O)O.

What is the InChIKey of 2-[11-[10-[hydroxy-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoyloxy]undecyl-[(Z)-octadec-9-enyl]amino]ethylphosphonic acid?

The InChIKey is FBCSUBWNJWZFOB-RQOIEFAZSA-N. The full InChI is InChI=1S/C59H115N2O6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-28-34-40-46-52-60(56-58-68(64,65)66)53-47-41-35-29-27-31-38-44-50-57-67-59(62)51-45-39-33-32-37-43-49-55-61(63)54-48-42-36-30-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,63H,3-11,13,15-16,21-58H2,1-2H3,(H2,64,65,66)/b14-12-,19-17-,20-18-.

What are the key properties of 2-[11-[10-[hydroxy-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoyloxy]undecyl-[(Z)-octadec-9-enyl]amino]ethylphosphonic acid?

2-[11-[10-[hydroxy-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoyloxy]undecyl-[(Z)-octadec-9-enyl]amino]ethylphosphonic acid has a molecular weight of 979.55 g/mol, XLogP of 18.18, 56 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[11-[10-[hydroxy-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoyloxy]undecyl-[(Z)-octadec-9-enyl]amino]ethylphosphonic acid is sourced from PubChem (CID 171586219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).