2-[[(4E,8E)-2-[[(11Z,14Z)-henicosa-11,14-dienoyl]amino]-3-hydroxyhenicosa-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C47H90N2O6P+ — CID 164510365

About 2-[[(4E,8E)-2-[[(11Z,14Z)-henicosa-11,14-dienoyl]amino]-3-hydroxyhenicosa-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(4E,8E)-2-[[(11Z,14Z)-henicosa-11,14-dienoyl]amino]-3-hydroxyhenicosa-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 164510365) has the molecular formula C47H90N2O6P+ and a molecular weight of 810.22 g/mol. Its IUPAC name is 2-[[(4E,8E)-2-[[(11Z,14Z)-henicosa-11,14-dienoyl]amino]-3-hydroxyhenicosa-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(4E,8E)-2-[[(11Z,14Z)-henicosa-11,14-dienoyl]amino]-3-hydroxyhenicosa-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 164510365
• Molecular Formula: C47H90N2O6P+
• Molecular Weight: 810.22 g/mol
• Exact Mass: 809.65
• IUPAC Name: 2-[[(4E,8E)-2-[[(11Z,14Z)-henicosa-11,14-dienoyl]amino]-3-hydroxyhenicosa-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)/C=C/CC/C=C/CCCCCCCCCCCC
• InChI: InChI=1S/C47H89N2O6P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-47(51)48-45(44-55-56(52,53)54-43-42-49(3,4)5)46(50)40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h16,18,22,24,30,32,38,40,45-46,50H,6-15,17,19-21,23,25-29,31,33-37,39,41-44H2,1-5H3,(H-,48,51,52,53)/p+1/b18-16-,24-22-,32-30+,40-38+
• InChIKey: ZZOLPHPENIJKHJ-FZLSJAHHSA-O
• XLogP: 12.86
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 41
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.22
LogP ≤ 5	12.86
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-[[(4E,8E)-2-[[(11Z,14Z)-henicosa-11,14-dienoyl]amino]-3-hydroxyhenicosa-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(4E,8E)-2-[[(11Z,14Z)-henicosa-11,14-dienoyl]amino]-3-hydroxyhenicosa-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 164510365) is 2-[[(4E,8E)-2-[[(11Z,14Z)-henicosa-11,14-dienoyl]amino]-3-hydroxyhenicosa-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[(4E,8E)-2-[[(11Z,14Z)-henicosa-11,14-dienoyl]amino]-3-hydroxyhenicosa-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[(4E,8E)-2-[[(11Z,14Z)-henicosa-11,14-dienoyl]amino]-3-hydroxyhenicosa-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)/C=C/CC/C=C/CCCCCCCCCCCC.

What is the InChIKey of 2-[[(4E,8E)-2-[[(11Z,14Z)-henicosa-11,14-dienoyl]amino]-3-hydroxyhenicosa-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is ZZOLPHPENIJKHJ-FZLSJAHHSA-O. The full InChI is InChI=1S/C47H89N2O6P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-47(51)48-45(44-55-56(52,53)54-43-42-49(3,4)5)46(50)40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h16,18,22,24,30,32,38,40,45-46,50H,6-15,17,19-21,23,25-29,31,33-37,39,41-44H2,1-5H3,(H-,48,51,52,53)/p+1/b18-16-,24-22-,32-30+,40-38+.

What are the key properties of 2-[[(4E,8E)-2-[[(11Z,14Z)-henicosa-11,14-dienoyl]amino]-3-hydroxyhenicosa-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[(4E,8E)-2-[[(11Z,14Z)-henicosa-11,14-dienoyl]amino]-3-hydroxyhenicosa-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 810.22 g/mol, XLogP of 12.86, 41 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4E,8E)-2-[[(11Z,14Z)-henicosa-11,14-dienoyl]amino]-3-hydroxyhenicosa-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 164510365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).