2-[[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(13E,16E,19E)-pentacosa-13,16,19-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C49H87NO8P+ — CID 134759707

About 2-[[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(13E,16E,19E)-pentacosa-13,16,19-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(13E,16E,19E)-pentacosa-13,16,19-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 134759707) has the molecular formula C49H87NO8P+ and a molecular weight of 849.21 g/mol. Its IUPAC name is 2-[[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(13E,16E,19E)-pentacosa-13,16,19-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(13E,16E,19E)-pentacosa-13,16,19-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 134759707
• Molecular Formula: C49H87NO8P+
• Molecular Weight: 849.21 g/mol
• Exact Mass: 848.62
• IUPAC Name: 2-[[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(13E,16E,19E)-pentacosa-13,16,19-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C/C=C/C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC/C=C/C/C=C/C/C=C/CCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C49H86NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-30-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50(3,4)5)58-49(52)42-40-38-36-34-32-29-19-17-15-13-11-9-7-2/h9,11,13-17,19-21,23-24,47H,6-8,10,12,18,22,25-46H2,1-5H3/p+1/b11-9+,15-13+,16-14+,19-17+,21-20+,24-23+
• InChIKey: PXEPTUZDFXLLGX-SYKONLFXSA-O
• XLogP: 13.41
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 41
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.21
LogP ≤ 5	13.41
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-[(13E,16E,19E)-pentacosa-13,16,19-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(13E,16E,19E)-pentacosa-13,16,19-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 134759707) is 2-[[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(13E,16E,19E)-pentacosa-13,16,19-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(13E,16E,19E)-pentacosa-13,16,19-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(13E,16E,19E)-pentacosa-13,16,19-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CC/C=C/C=C/C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC/C=C/C/C=C/C/C=C/CCCCC)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-[(13E,16E,19E)-pentacosa-13,16,19-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is PXEPTUZDFXLLGX-SYKONLFXSA-O. The full InChI is InChI=1S/C49H86NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-30-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50(3,4)5)58-49(52)42-40-38-36-34-32-29-19-17-15-13-11-9-7-2/h9,11,13-17,19-21,23-24,47H,6-8,10,12,18,22,25-46H2,1-5H3/p+1/b11-9+,15-13+,16-14+,19-17+,21-20+,24-23+.

What are the key properties of 2-[[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(13E,16E,19E)-pentacosa-13,16,19-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(13E,16E,19E)-pentacosa-13,16,19-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 849.21 g/mol, XLogP of 13.41, 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-[(13E,16E,19E)-pentacosa-13,16,19-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 134759707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).