2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(Z)-tritriacont-18-enoyl]amino]hexadeca-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium

C54H104N2O6P+ — CID 138225614

About 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(Z)-tritriacont-18-enoyl]amino]hexadeca-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(Z)-tritriacont-18-enoyl]amino]hexadeca-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 138225614) has the molecular formula C54H104N2O6P+ and a molecular weight of 908.41 g/mol. Its IUPAC name is 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(Z)-tritriacont-18-enoyl]amino]hexadeca-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(Z)-tritriacont-18-enoyl]amino]hexadeca-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 138225614
• Molecular Formula: C54H104N2O6P+
• Molecular Weight: 908.41 g/mol
• Exact Mass: 907.76
• IUPAC Name: 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(Z)-tritriacont-18-enoyl]amino]hexadeca-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCC/C=C/CC/C=C/CC/C=C/C(O)C(COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCC
• InChI: InChI=1S/C54H103N2O6P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-38-40-42-44-46-48-54(58)55-52(51-62-63(59,60)61-50-49-56(3,4)5)53(57)47-45-43-41-39-37-17-15-13-11-9-7-2/h11,13,25-26,37,39,45,47,52-53,57H,6-10,12,14-24,27-36,38,40-44,46,48-51H2,1-5H3,(H-,55,58,59,60)/p+1/b13-11+,26-25-,39-37+,47-45+
• InChIKey: OCZMYFSINHFZMJ-DQPAPDGWSA-O
• XLogP: 15.59
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 48
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	908.41
LogP ≤ 5	15.59
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)-tritriacont-18-enoyl]amino]hexadeca-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(Z)-tritriacont-18-enoyl]amino]hexadeca-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium (CID 138225614) is 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(Z)-tritriacont-18-enoyl]amino]hexadeca-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(Z)-tritriacont-18-enoyl]amino]hexadeca-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(Z)-tritriacont-18-enoyl]amino]hexadeca-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium is CCC/C=C/CC/C=C/CC/C=C/C(O)C(COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCC.

What is the InChIKey of 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(Z)-tritriacont-18-enoyl]amino]hexadeca-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is OCZMYFSINHFZMJ-DQPAPDGWSA-O. The full InChI is InChI=1S/C54H103N2O6P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-38-40-42-44-46-48-54(58)55-52(51-62-63(59,60)61-50-49-56(3,4)5)53(57)47-45-43-41-39-37-17-15-13-11-9-7-2/h11,13,25-26,37,39,45,47,52-53,57H,6-10,12,14-24,27-36,38,40-44,46,48-51H2,1-5H3,(H-,55,58,59,60)/p+1/b13-11+,26-25-,39-37+,47-45+.

What are the key properties of 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(Z)-tritriacont-18-enoyl]amino]hexadeca-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(Z)-tritriacont-18-enoyl]amino]hexadeca-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 908.41 g/mol, XLogP of 15.59, 48 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)-tritriacont-18-enoyl]amino]hexadeca-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138225614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).