2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]octadeca-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium

C43H82N2O6P+ — CID 138311071

About 2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]octadeca-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]octadeca-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 138311071) has the molecular formula C43H82N2O6P+ and a molecular weight of 754.11 g/mol. Its IUPAC name is 2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]octadeca-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]octadeca-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 138311071
• Molecular Formula: C43H82N2O6P+
• Molecular Weight: 754.11 g/mol
• Exact Mass: 753.59
• IUPAC Name: 2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]octadeca-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)/C=C/CC/C=C/CCCCCCCCC
• InChI: InChI=1S/C43H81N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-43(47)44-41(40-51-52(48,49)50-39-38-45(3,4)5)42(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h14,16,20-21,26,28,34,36,41-42,46H,6-13,15,17-19,22-25,27,29-33,35,37-40H2,1-5H3,(H-,44,47,48,49)/p+1/b16-14-,21-20-,28-26+,36-34+
• InChIKey: ZBPCEAWXGFUQAS-BBUXUTTPSA-O
• XLogP: 11.30
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 37
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.11
LogP ≤ 5	11.30
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-[(4E,8E)-3-hydroxy-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]octadeca-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]octadeca-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium (CID 138311071) is 2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]octadeca-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]octadeca-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]octadeca-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)/C=C/CC/C=C/CCCCCCCCC.

What is the InChIKey of 2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]octadeca-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is ZBPCEAWXGFUQAS-BBUXUTTPSA-O. The full InChI is InChI=1S/C43H81N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-43(47)44-41(40-51-52(48,49)50-39-38-45(3,4)5)42(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h14,16,20-21,26,28,34,36,41-42,46H,6-13,15,17-19,22-25,27,29-33,35,37-40H2,1-5H3,(H-,44,47,48,49)/p+1/b16-14-,21-20-,28-26+,36-34+.

What are the key properties of 2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]octadeca-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]octadeca-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 754.11 g/mol, XLogP of 11.30, 37 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]octadeca-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138311071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).