2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(Z)-octatriacont-21-enoyl]amino]octadeca-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium

C61H118N2O6P+ — CID 138268496

About 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(Z)-octatriacont-21-enoyl]amino]octadeca-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(Z)-octatriacont-21-enoyl]amino]octadeca-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 138268496) has the molecular formula C61H118N2O6P+ and a molecular weight of 1006.60 g/mol. Its IUPAC name is 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(Z)-octatriacont-21-enoyl]amino]octadeca-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(Z)-octatriacont-21-enoyl]amino]octadeca-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 138268496
• Molecular Formula: C61H118N2O6P+
• Molecular Weight: 1006.60 g/mol
• Exact Mass: 1005.87
• IUPAC Name: 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(Z)-octatriacont-21-enoyl]amino]octadeca-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCC/C=C/CC/C=C/CC/C=C/C(O)C(COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C61H117N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-43-45-47-49-51-53-55-61(65)62-59(58-69-70(66,67)68-57-56-63(3,4)5)60(64)54-52-50-48-46-44-42-19-17-15-13-11-9-7-2/h15,17,28-29,44,46,52,54,59-60,64H,6-14,16,18-27,30-43,45,47-51,53,55-58H2,1-5H3,(H-,62,65,66,67)/p+1/b17-15+,29-28-,46-44+,54-52+
• InChIKey: TZGBJYXFLAHSIZ-SJALMLLGSA-O
• XLogP: 18.32
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 55
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1006.60
LogP ≤ 5	18.32
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,12E)-3-hydroxy-2-[[(Z)-octatriacont-21-enoyl]amino]octadeca-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(Z)-octatriacont-21-enoyl]amino]octadeca-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium (CID 138268496) is 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(Z)-octatriacont-21-enoyl]amino]octadeca-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(Z)-octatriacont-21-enoyl]amino]octadeca-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(Z)-octatriacont-21-enoyl]amino]octadeca-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCC/C=C/CC/C=C/CC/C=C/C(O)C(COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCC.

What is the InChIKey of 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(Z)-octatriacont-21-enoyl]amino]octadeca-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is TZGBJYXFLAHSIZ-SJALMLLGSA-O. The full InChI is InChI=1S/C61H117N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-43-45-47-49-51-53-55-61(65)62-59(58-69-70(66,67)68-57-56-63(3,4)5)60(64)54-52-50-48-46-44-42-19-17-15-13-11-9-7-2/h15,17,28-29,44,46,52,54,59-60,64H,6-14,16,18-27,30-43,45,47-51,53,55-58H2,1-5H3,(H-,62,65,66,67)/p+1/b17-15+,29-28-,46-44+,54-52+.

What are the key properties of 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(Z)-octatriacont-21-enoyl]amino]octadeca-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(Z)-octatriacont-21-enoyl]amino]octadeca-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 1006.60 g/mol, XLogP of 18.32, 55 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(Z)-octatriacont-21-enoyl]amino]octadeca-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138268496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).