2-[hydroxy-[(2S,3R,4E,14E)-3-hydroxy-2-(pentadecanoylamino)octadeca-4,14-dienoxy]phosphoryl]oxyethyl-trimethylazanium

C38H76N2O6P+ — CID 134781215

About 2-[hydroxy-[(2S,3R,4E,14E)-3-hydroxy-2-(pentadecanoylamino)octadeca-4,14-dienoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(2S,3R,4E,14E)-3-hydroxy-2-(pentadecanoylamino)octadeca-4,14-dienoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 134781215) has the molecular formula C38H76N2O6P+ and a molecular weight of 688.01 g/mol. Its IUPAC name is 2-[hydroxy-[(2S,3R,4E,14E)-3-hydroxy-2-(pentadecanoylamino)octadeca-4,14-dienoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(2S,3R,4E,14E)-3-hydroxy-2-(pentadecanoylamino)octadeca-4,14-dienoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 134781215
• Molecular Formula: C38H76N2O6P+
• Molecular Weight: 688.01 g/mol
• Exact Mass: 687.54
• IUPAC Name: 2-[hydroxy-[(2S,3R,4E,14E)-3-hydroxy-2-(pentadecanoylamino)octadeca-4,14-dienoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCC/C=C/CCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCC
• InChI: InChI=1S/C38H75N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-37(41)36(35-46-47(43,44)45-34-33-40(3,4)5)39-38(42)32-30-28-26-24-22-19-17-15-13-11-9-7-2/h10,12,29,31,36-37,41H,6-9,11,13-28,30,32-35H2,1-5H3,(H-,39,42,43,44)/p+1/b12-10+,31-29+/t36-,37+/m0/s1
• InChIKey: YHBBZTIPONDTRX-BXQAVNIOSA-O
• XLogP: 9.80
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 34
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.01
LogP ≤ 5	9.80
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,14E)-3-hydroxy-2-(pentadecanoylamino)octadeca-4,14-dienoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(2S,3R,4E,14E)-3-hydroxy-2-(pentadecanoylamino)octadeca-4,14-dienoxy]phosphoryl]oxyethyl-trimethylazanium (CID 134781215) is 2-[hydroxy-[(2S,3R,4E,14E)-3-hydroxy-2-(pentadecanoylamino)octadeca-4,14-dienoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(2S,3R,4E,14E)-3-hydroxy-2-(pentadecanoylamino)octadeca-4,14-dienoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(2S,3R,4E,14E)-3-hydroxy-2-(pentadecanoylamino)octadeca-4,14-dienoxy]phosphoryl]oxyethyl-trimethylazanium is CCC/C=C/CCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCC.

What is the InChIKey of 2-[hydroxy-[(2S,3R,4E,14E)-3-hydroxy-2-(pentadecanoylamino)octadeca-4,14-dienoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is YHBBZTIPONDTRX-BXQAVNIOSA-O. The full InChI is InChI=1S/C38H75N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-37(41)36(35-46-47(43,44)45-34-33-40(3,4)5)39-38(42)32-30-28-26-24-22-19-17-15-13-11-9-7-2/h10,12,29,31,36-37,41H,6-9,11,13-28,30,32-35H2,1-5H3,(H-,39,42,43,44)/p+1/b12-10+,31-29+/t36-,37+/m0/s1.

What are the key properties of 2-[hydroxy-[(2S,3R,4E,14E)-3-hydroxy-2-(pentadecanoylamino)octadeca-4,14-dienoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(2S,3R,4E,14E)-3-hydroxy-2-(pentadecanoylamino)octadeca-4,14-dienoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 688.01 g/mol, XLogP of 9.80, 34 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,14E)-3-hydroxy-2-(pentadecanoylamino)octadeca-4,14-dienoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 134781215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).