2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[[(E)-octadec-9-enoyl]amino]heptadec-8-enoxy]phosphoryl]oxyethyl-trimethylazanium

C40H80N2O6P+ — CID 134727399

About 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[[(E)-octadec-9-enoyl]amino]heptadec-8-enoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[[(E)-octadec-9-enoyl]amino]heptadec-8-enoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 134727399) has the molecular formula C40H80N2O6P+ and a molecular weight of 716.06 g/mol. Its IUPAC name is 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[[(E)-octadec-9-enoyl]amino]heptadec-8-enoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[[(E)-octadec-9-enoyl]amino]heptadec-8-enoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 134727399
• Molecular Formula: C40H80N2O6P+
• Molecular Weight: 716.06 g/mol
• Exact Mass: 715.57
• IUPAC Name: 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[[(E)-octadec-9-enoyl]amino]heptadec-8-enoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)N[C@@H](COP(=O)(O)OCC[N+](C)(C)C)[C@H](O)CCCC/C=C/CCCCCCCC
• InChI: InChI=1S/C40H79N2O6P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-40(44)41-38(37-48-49(45,46)47-36-35-42(3,4)5)39(43)33-31-29-27-25-23-19-17-15-13-11-9-7-2/h20-21,23,25,38-39,43H,6-19,22,24,26-37H2,1-5H3,(H-,41,44,45,46)/p+1/b21-20+,25-23+/t38-,39+/m0/s1
• InChIKey: DOHUMTMMALKOBZ-NNEDXOOOSA-O
• XLogP: 10.58
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 36
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.06
LogP ≤ 5	10.58
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-[(E,2S,3R)-3-hydroxy-2-[[(E)-octadec-9-enoyl]amino]heptadec-8-enoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[[(E)-octadec-9-enoyl]amino]heptadec-8-enoxy]phosphoryl]oxyethyl-trimethylazanium (CID 134727399) is 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[[(E)-octadec-9-enoyl]amino]heptadec-8-enoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[[(E)-octadec-9-enoyl]amino]heptadec-8-enoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[[(E)-octadec-9-enoyl]amino]heptadec-8-enoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCCCCC/C=C/CCCCCCCC(=O)N[C@@H](COP(=O)(O)OCC[N+](C)(C)C)[C@H](O)CCCC/C=C/CCCCCCCC.

What is the InChIKey of 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[[(E)-octadec-9-enoyl]amino]heptadec-8-enoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is DOHUMTMMALKOBZ-NNEDXOOOSA-O. The full InChI is InChI=1S/C40H79N2O6P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-40(44)41-38(37-48-49(45,46)47-36-35-42(3,4)5)39(43)33-31-29-27-25-23-19-17-15-13-11-9-7-2/h20-21,23,25,38-39,43H,6-19,22,24,26-37H2,1-5H3,(H-,41,44,45,46)/p+1/b21-20+,25-23+/t38-,39+/m0/s1.

What are the key properties of 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[[(E)-octadec-9-enoyl]amino]heptadec-8-enoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[[(E)-octadec-9-enoyl]amino]heptadec-8-enoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 716.06 g/mol, XLogP of 10.58, 36 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[[(E)-octadec-9-enoyl]amino]heptadec-8-enoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 134727399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).