2-[hydroxy-[(E)-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[[(7E,9E)-nonadeca-7,9-dienoyl]amino]heptadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium

C61H108N2O7P+ — CID 164506279

About 2-[hydroxy-[(E)-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[[(7E,9E)-nonadeca-7,9-dienoyl]amino]heptadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(E)-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[[(7E,9E)-nonadeca-7,9-dienoyl]amino]heptadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 164506279) has the molecular formula C61H108N2O7P+ and a molecular weight of 1012.52 g/mol. Its IUPAC name is 2-[hydroxy-[(E)-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[[(7E,9E)-nonadeca-7,9-dienoyl]amino]heptadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(E)-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[[(7E,9E)-nonadeca-7,9-dienoyl]amino]heptadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 164506279
• Molecular Formula: C61H108N2O7P+
• Molecular Weight: 1012.52 g/mol
• Exact Mass: 1011.79
• IUPAC Name: 2-[hydroxy-[(E)-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[[(7E,9E)-nonadeca-7,9-dienoyl]amino]heptadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(/C=C/CCCCCCCCCCCC)C(COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCC/C=C/C=C/CCCCCCCCC
• InChI: InChI=1S/C61H107N2O7P/c1-7-10-13-16-19-22-25-28-30-32-34-36-39-42-45-48-51-54-61(65)70-59(52-49-46-43-40-37-27-24-21-18-15-12-9-3)58(57-69-71(66,67)68-56-55-63(4,5)6)62-60(64)53-50-47-44-41-38-35-33-31-29-26-23-20-17-14-11-8-2/h10,13,19,22,28,30-31,33-36,38,42,45,49,52,58-59H,7-9,11-12,14-18,20-21,23-27,29,32,37,39-41,43-44,46-48,50-51,53-57H2,1-6H3,(H-,62,64,66,67)/p+1/b13-10-,22-19-,30-28-,33-31+,36-34-,38-35+,45-42-,52-49+
• InChIKey: ZRPRKCDBKWHWLR-KROHQSHTSA-O
• XLogP: 17.22
• TPSA: 111.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 50
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1012.52
LogP ≤ 5	17.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[(E)-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[[(7E,9E)-nonadeca-7,9-dienoyl]amino]heptadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(E)-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[[(7E,9E)-nonadeca-7,9-dienoyl]amino]heptadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium (CID 164506279) is 2-[hydroxy-[(E)-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[[(7E,9E)-nonadeca-7,9-dienoyl]amino]heptadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(E)-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[[(7E,9E)-nonadeca-7,9-dienoyl]amino]heptadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(E)-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[[(7E,9E)-nonadeca-7,9-dienoyl]amino]heptadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(/C=C/CCCCCCCCCCCC)C(COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCC/C=C/C=C/CCCCCCCCC.

What is the InChIKey of 2-[hydroxy-[(E)-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[[(7E,9E)-nonadeca-7,9-dienoyl]amino]heptadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is ZRPRKCDBKWHWLR-KROHQSHTSA-O. The full InChI is InChI=1S/C61H107N2O7P/c1-7-10-13-16-19-22-25-28-30-32-34-36-39-42-45-48-51-54-61(65)70-59(52-49-46-43-40-37-27-24-21-18-15-12-9-3)58(57-69-71(66,67)68-56-55-63(4,5)6)62-60(64)53-50-47-44-41-38-35-33-31-29-26-23-20-17-14-11-8-2/h10,13,19,22,28,30-31,33-36,38,42,45,49,52,58-59H,7-9,11-12,14-18,20-21,23-27,29,32,37,39-41,43-44,46-48,50-51,53-57H2,1-6H3,(H-,62,64,66,67)/p+1/b13-10-,22-19-,30-28-,33-31+,36-34-,38-35+,45-42-,52-49+.

What are the key properties of 2-[hydroxy-[(E)-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[[(7E,9E)-nonadeca-7,9-dienoyl]amino]heptadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(E)-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[[(7E,9E)-nonadeca-7,9-dienoyl]amino]heptadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 1012.52 g/mol, XLogP of 17.22, 50 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[(E)-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[[(7E,9E)-nonadeca-7,9-dienoyl]amino]heptadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 164506279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).