2-[hydroxy-[(2S,3R,4E,8E)-3-hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]nonadeca-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium

C48H88N2O6P+ — CID 134740359

About 2-[hydroxy-[(2S,3R,4E,8E)-3-hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]nonadeca-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(2S,3R,4E,8E)-3-hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]nonadeca-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 134740359) has the molecular formula C48H88N2O6P+ and a molecular weight of 820.21 g/mol. Its IUPAC name is 2-[hydroxy-[(2S,3R,4E,8E)-3-hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]nonadeca-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(2S,3R,4E,8E)-3-hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]nonadeca-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 134740359
• Molecular Formula: C48H88N2O6P+
• Molecular Weight: 820.21 g/mol
• Exact Mass: 819.64
• IUPAC Name: 2-[hydroxy-[(2S,3R,4E,8E)-3-hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]nonadeca-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)N[C@@H](COP(=O)(O)OCC[N+](C)(C)C)[C@H](O)/C=C/CC/C=C/CCCCCCCCCC
• InChI: InChI=1S/C48H87N2O6P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-30-32-34-36-38-40-42-48(52)49-46(45-56-57(53,54)55-44-43-50(3,4)5)47(51)41-39-37-35-33-31-29-21-19-17-15-13-11-9-7-2/h22-23,25-26,28,30-31,33-34,36,39,41,46-47,51H,6-21,24,27,29,32,35,37-38,40,42-45H2,1-5H3,(H-,49,52,53,54)/p+1/b23-22+,26-25+,30-28+,33-31+,36-34+,41-39+/t46-,47+/m0/s1
• InChIKey: JCEORXMAQNYZTG-JTTZAWHGSA-O
• XLogP: 12.80
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 40
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.21
LogP ≤ 5	12.80
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-[hydroxy-[(2S,3R,4E,8E)-3-hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]nonadeca-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(2S,3R,4E,8E)-3-hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]nonadeca-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium (CID 134740359) is 2-[hydroxy-[(2S,3R,4E,8E)-3-hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]nonadeca-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(2S,3R,4E,8E)-3-hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]nonadeca-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(2S,3R,4E,8E)-3-hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]nonadeca-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCCCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)N[C@@H](COP(=O)(O)OCC[N+](C)(C)C)[C@H](O)/C=C/CC/C=C/CCCCCCCCCC.

What is the InChIKey of 2-[hydroxy-[(2S,3R,4E,8E)-3-hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]nonadeca-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is JCEORXMAQNYZTG-JTTZAWHGSA-O. The full InChI is InChI=1S/C48H87N2O6P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-30-32-34-36-38-40-42-48(52)49-46(45-56-57(53,54)55-44-43-50(3,4)5)47(51)41-39-37-35-33-31-29-21-19-17-15-13-11-9-7-2/h22-23,25-26,28,30-31,33-34,36,39,41,46-47,51H,6-21,24,27,29,32,35,37-38,40,42-45H2,1-5H3,(H-,49,52,53,54)/p+1/b23-22+,26-25+,30-28+,33-31+,36-34+,41-39+/t46-,47+/m0/s1.

What are the key properties of 2-[hydroxy-[(2S,3R,4E,8E)-3-hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]nonadeca-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(2S,3R,4E,8E)-3-hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]nonadeca-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 820.21 g/mol, XLogP of 12.80, 40 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[(2S,3R,4E,8E)-3-hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]nonadeca-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 134740359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).