2-[[(4E,8E,12E)-2-[[(11Z,14Z)-hexacosa-11,14-dienoyl]amino]-3-hydroxytetracosa-4,8,12-trienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C55H104N2O6P+ — CID 138259879

About 2-[[(4E,8E,12E)-2-[[(11Z,14Z)-hexacosa-11,14-dienoyl]amino]-3-hydroxytetracosa-4,8,12-trienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(4E,8E,12E)-2-[[(11Z,14Z)-hexacosa-11,14-dienoyl]amino]-3-hydroxytetracosa-4,8,12-trienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 138259879) has the molecular formula C55H104N2O6P+ and a molecular weight of 920.42 g/mol. Its IUPAC name is 2-[[(4E,8E,12E)-2-[[(11Z,14Z)-hexacosa-11,14-dienoyl]amino]-3-hydroxytetracosa-4,8,12-trienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(4E,8E,12E)-2-[[(11Z,14Z)-hexacosa-11,14-dienoyl]amino]-3-hydroxytetracosa-4,8,12-trienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 138259879
• Molecular Formula: C55H104N2O6P+
• Molecular Weight: 920.42 g/mol
• Exact Mass: 919.76
• IUPAC Name: 2-[[(4E,8E,12E)-2-[[(11Z,14Z)-hexacosa-11,14-dienoyl]amino]-3-hydroxytetracosa-4,8,12-trienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)/C=C/CC/C=C/CC/C=C/CCCCCCCCCCC
• InChI: InChI=1S/C55H103N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-29-31-33-35-37-39-41-43-45-47-49-55(59)56-53(52-63-64(60,61)62-51-50-57(3,4)5)54(58)48-46-44-42-40-38-36-34-32-30-25-23-21-19-17-15-13-11-9-7-2/h26-27,29-32,38,40,46,48,53-54,58H,6-25,28,33-37,39,41-45,47,49-52H2,1-5H3,(H-,56,59,60,61)/p+1/b27-26-,31-29-,32-30+,40-38+,48-46+
• InChIKey: SEXRWDCLHPFOHW-RKIMVMPRSA-O
• XLogP: 15.76
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 48
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	920.42
LogP ≤ 5	15.76
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,12E)-2-[[(11Z,14Z)-hexacosa-11,14-dienoyl]amino]-3-hydroxytetracosa-4,8,12-trienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(4E,8E,12E)-2-[[(11Z,14Z)-hexacosa-11,14-dienoyl]amino]-3-hydroxytetracosa-4,8,12-trienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 138259879) is 2-[[(4E,8E,12E)-2-[[(11Z,14Z)-hexacosa-11,14-dienoyl]amino]-3-hydroxytetracosa-4,8,12-trienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[(4E,8E,12E)-2-[[(11Z,14Z)-hexacosa-11,14-dienoyl]amino]-3-hydroxytetracosa-4,8,12-trienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[(4E,8E,12E)-2-[[(11Z,14Z)-hexacosa-11,14-dienoyl]amino]-3-hydroxytetracosa-4,8,12-trienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)/C=C/CC/C=C/CC/C=C/CCCCCCCCCCC.

What is the InChIKey of 2-[[(4E,8E,12E)-2-[[(11Z,14Z)-hexacosa-11,14-dienoyl]amino]-3-hydroxytetracosa-4,8,12-trienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is SEXRWDCLHPFOHW-RKIMVMPRSA-O. The full InChI is InChI=1S/C55H103N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-29-31-33-35-37-39-41-43-45-47-49-55(59)56-53(52-63-64(60,61)62-51-50-57(3,4)5)54(58)48-46-44-42-40-38-36-34-32-30-25-23-21-19-17-15-13-11-9-7-2/h26-27,29-32,38,40,46,48,53-54,58H,6-25,28,33-37,39,41-45,47,49-52H2,1-5H3,(H-,56,59,60,61)/p+1/b27-26-,31-29-,32-30+,40-38+,48-46+.

What are the key properties of 2-[[(4E,8E,12E)-2-[[(11Z,14Z)-hexacosa-11,14-dienoyl]amino]-3-hydroxytetracosa-4,8,12-trienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[(4E,8E,12E)-2-[[(11Z,14Z)-hexacosa-11,14-dienoyl]amino]-3-hydroxytetracosa-4,8,12-trienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 920.42 g/mol, XLogP of 15.76, 48 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4E,8E,12E)-2-[[(11Z,14Z)-hexacosa-11,14-dienoyl]amino]-3-hydroxytetracosa-4,8,12-trienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138259879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).