2-[[(E)-2-[[(11Z,14Z)-hexacosa-11,14-dienoyl]amino]-3-hydroxytriacont-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C61H120N2O6P+ — CID 138187137

About 2-[[(E)-2-[[(11Z,14Z)-hexacosa-11,14-dienoyl]amino]-3-hydroxytriacont-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(E)-2-[[(11Z,14Z)-hexacosa-11,14-dienoyl]amino]-3-hydroxytriacont-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 138187137) has the molecular formula C61H120N2O6P+ and a molecular weight of 1008.61 g/mol. Its IUPAC name is 2-[[(E)-2-[[(11Z,14Z)-hexacosa-11,14-dienoyl]amino]-3-hydroxytriacont-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(E)-2-[[(11Z,14Z)-hexacosa-11,14-dienoyl]amino]-3-hydroxytriacont-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 138187137
• Molecular Formula: C61H120N2O6P+
• Molecular Weight: 1008.61 g/mol
• Exact Mass: 1007.89
• IUPAC Name: 2-[[(E)-2-[[(11Z,14Z)-hexacosa-11,14-dienoyl]amino]-3-hydroxytriacont-4-enoxy]-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/CCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C61H119N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-31-33-34-36-38-40-42-44-46-48-50-52-54-60(64)59(58-69-70(66,67)68-57-56-63(3,4)5)62-61(65)55-53-51-49-47-45-43-41-39-37-35-32-29-27-25-23-21-19-17-15-13-11-9-7-2/h27,29,35,37,52,54,59-60,64H,6-26,28,30-34,36,38-51,53,55-58H2,1-5H3,(H-,62,65,66,67)/p+1/b29-27-,37-35-,54-52+
• InChIKey: JNLQRRFZHXBEMI-KHRAEMBGSA-O
• XLogP: 18.54
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 56
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1008.61
LogP ≤ 5	18.54
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-[[(E)-2-[[(11Z,14Z)-hexacosa-11,14-dienoyl]amino]-3-hydroxytriacont-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(E)-2-[[(11Z,14Z)-hexacosa-11,14-dienoyl]amino]-3-hydroxytriacont-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 138187137) is 2-[[(E)-2-[[(11Z,14Z)-hexacosa-11,14-dienoyl]amino]-3-hydroxytriacont-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

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

The canonical SMILES for 2-[[(E)-2-[[(11Z,14Z)-hexacosa-11,14-dienoyl]amino]-3-hydroxytriacont-4-enoxy]-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/CCCCCCCCCCCCCCCCCCCCCCCCC.

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

The InChIKey is JNLQRRFZHXBEMI-KHRAEMBGSA-O. The full InChI is InChI=1S/C61H119N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-31-33-34-36-38-40-42-44-46-48-50-52-54-60(64)59(58-69-70(66,67)68-57-56-63(3,4)5)62-61(65)55-53-51-49-47-45-43-41-39-37-35-32-29-27-25-23-21-19-17-15-13-11-9-7-2/h27,29,35,37,52,54,59-60,64H,6-26,28,30-34,36,38-51,53,55-58H2,1-5H3,(H-,62,65,66,67)/p+1/b29-27-,37-35-,54-52+.

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

2-[[(E)-2-[[(11Z,14Z)-hexacosa-11,14-dienoyl]amino]-3-hydroxytriacont-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 1008.61 g/mol, XLogP of 18.54, 56 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(E)-2-[[(11Z,14Z)-hexacosa-11,14-dienoyl]amino]-3-hydroxytriacont-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138187137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).