2-[[(2S)-1,2-dihydroxytricosa-8,11,14,17-tetraen-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

C28H53NO6P+ — CID 90787461

About 2-[[(2S)-1,2-dihydroxytricosa-8,11,14,17-tetraen-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2S)-1,2-dihydroxytricosa-8,11,14,17-tetraen-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 90787461) has the molecular formula C28H53NO6P+ and a molecular weight of 530.71 g/mol. Its IUPAC name is 2-[[(2S)-1,2-dihydroxytricosa-8,11,14,17-tetraen-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(2S)-1,2-dihydroxytricosa-8,11,14,17-tetraen-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 90787461
• Molecular Formula: C28H53NO6P+
• Molecular Weight: 530.71 g/mol
• Exact Mass: 530.36
• IUPAC Name: 2-[[(2S)-1,2-dihydroxytricosa-8,11,14,17-tetraen-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCC=CCC=CCC=CCC=CCCCCC(OP(=O)(O)OCC[N+](C)(C)C)[C@@H](O)CO
• InChI: InChI=1S/C28H52NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28(27(31)26-30)35-36(32,33)34-25-24-29(2,3)4/h9-10,12-13,15-16,18-19,27-28,30-31H,5-8,11,14,17,20-26H2,1-4H3/p+1/t27-,28?/m0/s1
• InChIKey: ZEHUMPWYRKIATH-MBMZGMDYSA-O
• XLogP: 6.08
• TPSA: 96.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 23
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.71
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-[[(2S)-1,2-dihydroxytricosa-8,11,14,17-tetraen-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(2S)-1,2-dihydroxytricosa-8,11,14,17-tetraen-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 90787461) is 2-[[(2S)-1,2-dihydroxytricosa-8,11,14,17-tetraen-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[(2S)-1,2-dihydroxytricosa-8,11,14,17-tetraen-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[(2S)-1,2-dihydroxytricosa-8,11,14,17-tetraen-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCC=CCC=CCC=CCC=CCCCCC(OP(=O)(O)OCC[N+](C)(C)C)[C@@H](O)CO.

What is the InChIKey of 2-[[(2S)-1,2-dihydroxytricosa-8,11,14,17-tetraen-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is ZEHUMPWYRKIATH-MBMZGMDYSA-O. The full InChI is InChI=1S/C28H52NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28(27(31)26-30)35-36(32,33)34-25-24-29(2,3)4/h9-10,12-13,15-16,18-19,27-28,30-31H,5-8,11,14,17,20-26H2,1-4H3/p+1/t27-,28?/m0/s1.

What are the key properties of 2-[[(2S)-1,2-dihydroxytricosa-8,11,14,17-tetraen-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[(2S)-1,2-dihydroxytricosa-8,11,14,17-tetraen-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 530.71 g/mol, XLogP of 6.08, 23 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-1,2-dihydroxytricosa-8,11,14,17-tetraen-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 90787461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).