2-[[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(E)-tricos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C47H87NO8P+ — CID 134757795

About 2-[[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(E)-tricos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(E)-tricos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 134757795) has the molecular formula C47H87NO8P+ and a molecular weight of 825.19 g/mol. Its IUPAC name is 2-[[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(E)-tricos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(E)-tricos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 134757795
• Molecular Formula: C47H87NO8P+
• Molecular Weight: 825.19 g/mol
• Exact Mass: 824.62
• IUPAC Name: 2-[[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(E)-tricos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C/C=C/C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCCCC/C=C/CCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C47H86NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48(3,4)5)56-47(50)40-38-36-34-32-30-27-19-17-15-13-11-9-7-2/h9,11,13,15,17,19,23-24,45H,6-8,10,12,14,16,18,20-22,25-44H2,1-5H3/p+1/b11-9+,15-13+,19-17+,24-23+
• InChIKey: PFXIAFQRXJHJJY-WGPHJCMBSA-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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(E)-tricos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(E)-tricos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 134757795) is 2-[[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(E)-tricos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(E)-tricos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(E)-tricos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CC/C=C/C=C/C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCCCC/C=C/CCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(E)-tricos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is PFXIAFQRXJHJJY-WGPHJCMBSA-O. The full InChI is InChI=1S/C47H86NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48(3,4)5)56-47(50)40-38-36-34-32-30-27-19-17-15-13-11-9-7-2/h9,11,13,15,17,19,23-24,45H,6-8,10,12,14,16,18,20-22,25-44H2,1-5H3/p+1/b11-9+,15-13+,19-17+,24-23+.

What are the key properties of 2-[[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(E)-tricos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(E)-tricos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]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-[[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(E)-tricos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 134757795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).