2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]octacosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium

C53H102N2O6P+ — CID 138154760

About 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]octacosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]octacosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 138154760) has the molecular formula C53H102N2O6P+ and a molecular weight of 894.38 g/mol. Its IUPAC name is 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]octacosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]octacosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 138154760
• Molecular Formula: C53H102N2O6P+
• Molecular Weight: 894.38 g/mol
• Exact Mass: 893.75
• IUPAC Name: 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]octacosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCCC/C=C\CCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)/C=C/CC/C=C/CC/C=C/CCCCCCCCCCCCCCC
• InChI: InChI=1S/C53H101N2O6P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-31-32-34-36-38-40-42-44-46-52(56)51(50-61-62(58,59)60-49-48-55(3,4)5)54-53(57)47-45-43-41-39-37-35-33-30-23-21-19-17-15-13-11-9-7-2/h21,23,29,31,36,38,44,46,51-52,56H,6-20,22,24-28,30,32-35,37,39-43,45,47-50H2,1-5H3,(H-,54,57,58,59)/p+1/b23-21-,31-29+,38-36+,46-44+
• InChIKey: FQPPAJMLJOUODD-OVDPADMBSA-O
• XLogP: 15.20
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 47
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	894.38
LogP ≤ 5	15.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]octacosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]octacosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium (CID 138154760) is 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]octacosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]octacosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]octacosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCCCCC/C=C\CCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)/C=C/CC/C=C/CC/C=C/CCCCCCCCCCCCCCC.

What is the InChIKey of 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]octacosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is FQPPAJMLJOUODD-OVDPADMBSA-O. The full InChI is InChI=1S/C53H101N2O6P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-31-32-34-36-38-40-42-44-46-52(56)51(50-61-62(58,59)60-49-48-55(3,4)5)54-53(57)47-45-43-41-39-37-35-33-30-23-21-19-17-15-13-11-9-7-2/h21,23,29,31,36,38,44,46,51-52,56H,6-20,22,24-28,30,32-35,37,39-43,45,47-50H2,1-5H3,(H-,54,57,58,59)/p+1/b23-21-,31-29+,38-36+,46-44+.

What are the key properties of 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]octacosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]octacosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 894.38 g/mol, XLogP of 15.20, 47 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]octacosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138154760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).