2-[hydroxy-[(2S)-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-3-[(E)-tetracos-15-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C50H93NO8P+ — CID 134731690

About 2-[hydroxy-[(2S)-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-3-[(E)-tetracos-15-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(2S)-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-3-[(E)-tetracos-15-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 134731690) has the molecular formula C50H93NO8P+ and a molecular weight of 867.27 g/mol. Its IUPAC name is 2-[hydroxy-[(2S)-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-3-[(E)-tetracos-15-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(2S)-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-3-[(E)-tetracos-15-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 134731690
• Molecular Formula: C50H93NO8P+
• Molecular Weight: 867.27 g/mol
• Exact Mass: 866.66
• IUPAC Name: 2-[hydroxy-[(2S)-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-3-[(E)-tetracos-15-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCC/C=C/C/C=C/C/C=C/CCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCC/C=C/CCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C50H92NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51(3,4)5)59-50(53)43-41-39-37-35-33-31-28-21-19-17-15-13-11-9-7-2/h15,17,20-22,28,33,35,48H,6-14,16,18-19,23-27,29-32,34,36-47H2,1-5H3/p+1/b17-15+,22-20+,28-21+,35-33+/t48-/m0/s1
• InChIKey: GBIZLQLECZADGM-QCIQYLSVSA-O
• XLogP: 14.25
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 44
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.27
LogP ≤ 5	14.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[(2S)-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-3-[(E)-tetracos-15-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(2S)-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-3-[(E)-tetracos-15-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 134731690) is 2-[hydroxy-[(2S)-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-3-[(E)-tetracos-15-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(2S)-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-3-[(E)-tetracos-15-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(2S)-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-3-[(E)-tetracos-15-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCC/C=C/C/C=C/C/C=C/CCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCC/C=C/CCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[hydroxy-[(2S)-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-3-[(E)-tetracos-15-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is GBIZLQLECZADGM-QCIQYLSVSA-O. The full InChI is InChI=1S/C50H92NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51(3,4)5)59-50(53)43-41-39-37-35-33-31-28-21-19-17-15-13-11-9-7-2/h15,17,20-22,28,33,35,48H,6-14,16,18-19,23-27,29-32,34,36-47H2,1-5H3/p+1/b17-15+,22-20+,28-21+,35-33+/t48-/m0/s1.

What are the key properties of 2-[hydroxy-[(2S)-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-3-[(E)-tetracos-15-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(2S)-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-3-[(E)-tetracos-15-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 867.27 g/mol, XLogP of 14.25, 44 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[(2S)-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-3-[(E)-tetracos-15-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 134731690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).