2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoyl]amino]heptatriaconta-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium

C76H142N2O6P+ — CID 164506619

About 2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoyl]amino]heptatriaconta-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoyl]amino]heptatriaconta-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 164506619) has the molecular formula C76H142N2O6P+ and a molecular weight of 1210.95 g/mol. Its IUPAC name is 2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoyl]amino]heptatriaconta-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoyl]amino]heptatriaconta-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 164506619
• Molecular Formula: C76H142N2O6P+
• Molecular Weight: 1210.95 g/mol
• Exact Mass: 1210.06
• IUPAC Name: 2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoyl]amino]heptatriaconta-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)/C=C/CC/C=C/CCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C76H141N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-75(79)74(73-84-85(81,82)83-72-71-78(3,4)5)77-76(80)70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,27,29,33,35,59,61,67,69,74-75,79H,6-8,10,12-14,16,18-20,22,24-26,28,30-32,34,36-58,60,62-66,68,70-73H2,1-5H3,(H-,77,80,81,82)/p+1/b11-9-,17-15-,23-21-,29-27-,35-33-,61-59+,69-67+
• InChIKey: ZSHDSRMFIAEHKR-APLSIERTSA-O
• XLogP: 23.50
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 67
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1210.95
LogP ≤ 5	23.50
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-[[(19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoyl]amino]heptatriaconta-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoyl]amino]heptatriaconta-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium (CID 164506619) is 2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoyl]amino]heptatriaconta-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoyl]amino]heptatriaconta-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoyl]amino]heptatriaconta-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)/C=C/CC/C=C/CCCCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of 2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoyl]amino]heptatriaconta-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is ZSHDSRMFIAEHKR-APLSIERTSA-O. The full InChI is InChI=1S/C76H141N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-75(79)74(73-84-85(81,82)83-72-71-78(3,4)5)77-76(80)70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,27,29,33,35,59,61,67,69,74-75,79H,6-8,10,12-14,16,18-20,22,24-26,28,30-32,34,36-58,60,62-66,68,70-73H2,1-5H3,(H-,77,80,81,82)/p+1/b11-9-,17-15-,23-21-,29-27-,35-33-,61-59+,69-67+.

What are the key properties of 2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoyl]amino]heptatriaconta-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoyl]amino]heptatriaconta-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 1210.95 g/mol, XLogP of 23.50, 67 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-[[(19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoyl]amino]heptatriaconta-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 164506619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).