2-[hydroxy-[(2S)-2-pentadecanoyloxy-3-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C47H87NO8P+ — CID 134725481

About 2-[hydroxy-[(2S)-2-pentadecanoyloxy-3-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(2S)-2-pentadecanoyloxy-3-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 134725481) has the molecular formula C47H87NO8P+ and a molecular weight of 825.19 g/mol. Its IUPAC name is 2-[hydroxy-[(2S)-2-pentadecanoyloxy-3-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(2S)-2-pentadecanoyloxy-3-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 134725481
• Molecular Formula: C47H87NO8P+
• Molecular Weight: 825.19 g/mol
• Exact Mass: 824.62
• IUPAC Name: 2-[hydroxy-[(2S)-2-pentadecanoyloxy-3-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OC[C@@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCC
• InChI: InChI=1S/C47H86NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-30-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48(3,4)5)56-47(50)40-38-36-34-32-29-19-17-15-13-11-9-7-2/h21-22,24-25,27-28,31,33,45H,6-20,23,26,29-30,32,34-44H2,1-5H3/p+1/b22-21+,25-24+,28-27+,33-31+/t45-/m0/s1
• InChIKey: CWNMZTNIAZXHFU-REJIOSKQSA-O
• XLogP: 13.08
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 41
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.19
LogP ≤ 5	13.08
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-pentadecanoyloxy-3-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(2S)-2-pentadecanoyloxy-3-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 134725481) is 2-[hydroxy-[(2S)-2-pentadecanoyloxy-3-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(2S)-2-pentadecanoyloxy-3-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(2S)-2-pentadecanoyloxy-3-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCCCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OC[C@@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCC.

What is the InChIKey of 2-[hydroxy-[(2S)-2-pentadecanoyloxy-3-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is CWNMZTNIAZXHFU-REJIOSKQSA-O. The full InChI is InChI=1S/C47H86NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-30-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48(3,4)5)56-47(50)40-38-36-34-32-29-19-17-15-13-11-9-7-2/h21-22,24-25,27-28,31,33,45H,6-20,23,26,29-30,32,34-44H2,1-5H3/p+1/b22-21+,25-24+,28-27+,33-31+/t45-/m0/s1.

What are the key properties of 2-[hydroxy-[(2S)-2-pentadecanoyloxy-3-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(2S)-2-pentadecanoyloxy-3-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 825.19 g/mol, XLogP of 13.08, 41 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[(2S)-2-pentadecanoyloxy-3-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 134725481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).