2-[hydroxy-[(2R)-2-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C40H75NO9P+ — CID 156989123

About 2-[hydroxy-[(2R)-2-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(2R)-2-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 156989123) has the molecular formula C40H75NO9P+ and a molecular weight of 745.01 g/mol. Its IUPAC name is 2-[hydroxy-[(2R)-2-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(2R)-2-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 156989123
• Molecular Formula: C40H75NO9P+
• Molecular Weight: 745.01 g/mol
• Exact Mass: 744.52
• IUPAC Name: 2-[hydroxy-[(2R)-2-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C/CC(O)/C=C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C40H74NO9P/c1-6-8-10-11-12-13-14-17-20-23-27-31-39(43)47-35-38(36-49-51(45,46)48-34-33-41(3,4)5)50-40(44)32-28-24-21-18-15-16-19-22-26-30-37(42)29-25-9-7-2/h9,19,22,25-26,30,37-38,42H,6-8,10-18,20-21,23-24,27-29,31-36H2,1-5H3/p+1/b22-19+,25-9+,30-26+/t37?,38-/m1/s1
• InChIKey: TXAPKTCKDKHVAC-KNTAADJDSA-O
• XLogP: 9.54
• TPSA: 128.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 35
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.01
LogP ≤ 5	9.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[(2R)-2-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(2R)-2-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 156989123) is 2-[hydroxy-[(2R)-2-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(2R)-2-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(2R)-2-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium is CC/C=C/CC(O)/C=C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[hydroxy-[(2R)-2-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is TXAPKTCKDKHVAC-KNTAADJDSA-O. The full InChI is InChI=1S/C40H74NO9P/c1-6-8-10-11-12-13-14-17-20-23-27-31-39(43)47-35-38(36-49-51(45,46)48-34-33-41(3,4)5)50-40(44)32-28-24-21-18-15-16-19-22-26-30-37(42)29-25-9-7-2/h9,19,22,25-26,30,37-38,42H,6-8,10-18,20-21,23-24,27-29,31-36H2,1-5H3/p+1/b22-19+,25-9+,30-26+/t37?,38-/m1/s1.

What are the key properties of 2-[hydroxy-[(2R)-2-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(2R)-2-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 745.01 g/mol, XLogP of 9.54, 35 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[(2R)-2-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 156989123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).