2-[[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(11E,14E,17E,20E)-tricosa-11,14,17,20-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C47H77NO8P+ — CID 134779306

About 2-[[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(11E,14E,17E,20E)-tricosa-11,14,17,20-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(11E,14E,17E,20E)-tricosa-11,14,17,20-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 134779306) has the molecular formula C47H77NO8P+ and a molecular weight of 815.11 g/mol. Its IUPAC name is 2-[[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(11E,14E,17E,20E)-tricosa-11,14,17,20-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(11E,14E,17E,20E)-tricosa-11,14,17,20-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 134779306
• Molecular Formula: C47H77NO8P+
• Molecular Weight: 815.11 g/mol
• Exact Mass: 814.54
• IUPAC Name: 2-[[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(11E,14E,17E,20E)-tricosa-11,14,17,20-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C/C=C/C=C/C=C/C=C/CCCC(=O)OC(COC(=O)CCCCCCCCC/C=C/C/C=C/C/C=C/C/C=C/CC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C47H76NO8P/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/h8-11,13-17,19-21,23-24,27,30,32,34,45H,6-7,12,18,22,25-26,28-29,31,33,35-44H2,1-5H3/p+1/b10-8+,11-9+,15-13+,16-14+,19-17+,21-20+,24-23+,30-27+,34-32+
• InChIKey: XPGJDEATGINGRZ-VINBRDRGSA-O
• XLogP: 11.96
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 36
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.11
LogP ≤ 5	11.96
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-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(11E,14E,17E,20E)-tricosa-11,14,17,20-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(11E,14E,17E,20E)-tricosa-11,14,17,20-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 134779306) is 2-[[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(11E,14E,17E,20E)-tricosa-11,14,17,20-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(11E,14E,17E,20E)-tricosa-11,14,17,20-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(11E,14E,17E,20E)-tricosa-11,14,17,20-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CC/C=C/C=C/C=C/C=C/C=C/CCCC(=O)OC(COC(=O)CCCCCCCCC/C=C/C/C=C/C/C=C/C/C=C/CC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(11E,14E,17E,20E)-tricosa-11,14,17,20-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is XPGJDEATGINGRZ-VINBRDRGSA-O. The full InChI is InChI=1S/C47H76NO8P/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/h8-11,13-17,19-21,23-24,27,30,32,34,45H,6-7,12,18,22,25-26,28-29,31,33,35-44H2,1-5H3/p+1/b10-8+,11-9+,15-13+,16-14+,19-17+,21-20+,24-23+,30-27+,34-32+.

What are the key properties of 2-[[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(11E,14E,17E,20E)-tricosa-11,14,17,20-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(11E,14E,17E,20E)-tricosa-11,14,17,20-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 815.11 g/mol, XLogP of 11.96, 36 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(11E,14E,17E,20E)-tricosa-11,14,17,20-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 134779306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).