[(2S,3R,4E,8E)-3-hydroxy-2-(tetradecanoylamino)nonadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate

C38H75N2O6P — CID 134739049

About [(2S,3R,4E,8E)-3-hydroxy-2-(tetradecanoylamino)nonadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2S,3R,4E,8E)-3-hydroxy-2-(tetradecanoylamino)nonadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 134739049) has the molecular formula C38H75N2O6P and a molecular weight of 687.00 g/mol. Its IUPAC name is [(2S,3R,4E,8E)-3-hydroxy-2-(tetradecanoylamino)nonadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2S,3R,4E,8E)-3-hydroxy-2-(tetradecanoylamino)nonadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 134739049
• Molecular Formula: C38H75N2O6P
• Molecular Weight: 687.00 g/mol
• Exact Mass: 686.54
• IUPAC Name: [(2S,3R,4E,8E)-3-hydroxy-2-(tetradecanoylamino)nonadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCCCCCC/C=C/CC/C=C/[C@@H](O)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCC
• InChI: InChI=1S/C38H75N2O6P/c1-6-8-10-12-14-16-18-19-20-22-23-25-27-29-31-37(41)36(35-46-47(43,44)45-34-33-40(3,4)5)39-38(42)32-30-28-26-24-21-17-15-13-11-9-7-2/h22-23,29,31,36-37,41H,6-21,24-28,30,32-35H2,1-5H3,(H-,39,42,43,44)/b23-22+,31-29+/t36-,37+/m0/s1
• InChIKey: IQNFYBOXBRFCNO-RSUGSKQFSA-N
• XLogP: 9.16
• TPSA: 107.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 34
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.00
LogP ≤ 5	9.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 [(2S,3R,4E,8E)-3-hydroxy-2-(tetradecanoylamino)nonadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2S,3R,4E,8E)-3-hydroxy-2-(tetradecanoylamino)nonadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 134739049) is [(2S,3R,4E,8E)-3-hydroxy-2-(tetradecanoylamino)nonadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2S,3R,4E,8E)-3-hydroxy-2-(tetradecanoylamino)nonadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2S,3R,4E,8E)-3-hydroxy-2-(tetradecanoylamino)nonadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCC/C=C/CC/C=C/[C@@H](O)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCC.

What is the InChIKey of [(2S,3R,4E,8E)-3-hydroxy-2-(tetradecanoylamino)nonadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is IQNFYBOXBRFCNO-RSUGSKQFSA-N. The full InChI is InChI=1S/C38H75N2O6P/c1-6-8-10-12-14-16-18-19-20-22-23-25-27-29-31-37(41)36(35-46-47(43,44)45-34-33-40(3,4)5)39-38(42)32-30-28-26-24-21-17-15-13-11-9-7-2/h22-23,29,31,36-37,41H,6-21,24-28,30,32-35H2,1-5H3,(H-,39,42,43,44)/b23-22+,31-29+/t36-,37+/m0/s1.

What are the key properties of [(2S,3R,4E,8E)-3-hydroxy-2-(tetradecanoylamino)nonadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2S,3R,4E,8E)-3-hydroxy-2-(tetradecanoylamino)nonadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 687.00 g/mol, XLogP of 9.16, 34 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4E,8E)-3-hydroxy-2-(tetradecanoylamino)nonadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 134739049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).