2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(octadec-9-enoylamino)octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium

C41H82N2O6P+ — CID 172878200

About 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(octadec-9-enoylamino)octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(octadec-9-enoylamino)octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 172878200) has the molecular formula C41H82N2O6P+ and a molecular weight of 730.09 g/mol. Its IUPAC name is 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(octadec-9-enoylamino)octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(octadec-9-enoylamino)octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 172878200
• Molecular Formula: C41H82N2O6P+
• Molecular Weight: 730.09 g/mol
• Exact Mass: 729.59
• IUPAC Name: 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(octadec-9-enoylamino)octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCCCC=CCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCC[N+](C)(C)C)[C@H](O)/C=C/CCCCCCCCCCCCC
• InChI: InChI=1S/C41H81N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,32,34,39-40,44H,6-19,22-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/p+1/b21-20?,34-32+/t39-,40+/m0/s1
• InChIKey: NBEADXWAAWCCDG-JRUGOXBYSA-O
• XLogP: 10.97
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 37
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.09
LogP ≤ 5	10.97
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-(octadec-9-enoylamino)octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(octadec-9-enoylamino)octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium (CID 172878200) is 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(octadec-9-enoylamino)octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(octadec-9-enoylamino)octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(octadec-9-enoylamino)octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCCCCCC=CCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCC[N+](C)(C)C)[C@H](O)/C=C/CCCCCCCCCCCCC.

What is the InChIKey of 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(octadec-9-enoylamino)octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is NBEADXWAAWCCDG-JRUGOXBYSA-O. The full InChI is InChI=1S/C41H81N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,32,34,39-40,44H,6-19,22-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/p+1/b21-20?,34-32+/t39-,40+/m0/s1.

What are the key properties of 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(octadec-9-enoylamino)octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(octadec-9-enoylamino)octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 730.09 g/mol, XLogP of 10.97, 37 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-(octadec-9-enoylamino)octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 172878200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).