[(4E,8E)-3-hydroxy-2-[[(Z)-octatriacont-21-enoyl]amino]pentadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate

C58H113N2O6P — CID 138235087

About [(4E,8E)-3-hydroxy-2-[[(Z)-octatriacont-21-enoyl]amino]pentadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate

[(4E,8E)-3-hydroxy-2-[[(Z)-octatriacont-21-enoyl]amino]pentadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138235087) has the molecular formula C58H113N2O6P and a molecular weight of 965.52 g/mol. Its IUPAC name is [(4E,8E)-3-hydroxy-2-[[(Z)-octatriacont-21-enoyl]amino]pentadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(4E,8E)-3-hydroxy-2-[[(Z)-octatriacont-21-enoyl]amino]pentadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 138235087
• Molecular Formula: C58H113N2O6P
• Molecular Weight: 965.52 g/mol
• Exact Mass: 964.83
• IUPAC Name: [(4E,8E)-3-hydroxy-2-[[(Z)-octatriacont-21-enoyl]amino]pentadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCC/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/C58H113N2O6P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-46-48-50-52-58(62)59-56(55-66-67(63,64)65-54-53-60(3,4)5)57(61)51-49-47-45-43-17-15-13-11-9-7-2/h17,27-28,43,49,51,56-57,61H,6-16,18-26,29-42,44-48,50,52-55H2,1-5H3,(H-,59,62,63,64)/b28-27-,43-17+,51-49+
• InChIKey: PGPYWUTZKGVVKO-QEYFLVQZSA-N
• XLogP: 16.74
• TPSA: 107.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 53
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	965.52
LogP ≤ 5	16.74
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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4E,8E)-3-hydroxy-2-[[(Z)-octatriacont-21-enoyl]amino]pentadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(4E,8E)-3-hydroxy-2-[[(Z)-octatriacont-21-enoyl]amino]pentadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138235087) is [(4E,8E)-3-hydroxy-2-[[(Z)-octatriacont-21-enoyl]amino]pentadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(4E,8E)-3-hydroxy-2-[[(Z)-octatriacont-21-enoyl]amino]pentadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(4E,8E)-3-hydroxy-2-[[(Z)-octatriacont-21-enoyl]amino]pentadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCC/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 [(4E,8E)-3-hydroxy-2-[[(Z)-octatriacont-21-enoyl]amino]pentadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is PGPYWUTZKGVVKO-QEYFLVQZSA-N. The full InChI is InChI=1S/C58H113N2O6P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-46-48-50-52-58(62)59-56(55-66-67(63,64)65-54-53-60(3,4)5)57(61)51-49-47-45-43-17-15-13-11-9-7-2/h17,27-28,43,49,51,56-57,61H,6-16,18-26,29-42,44-48,50,52-55H2,1-5H3,(H-,59,62,63,64)/b28-27-,43-17+,51-49+.

What are the key properties of [(4E,8E)-3-hydroxy-2-[[(Z)-octatriacont-21-enoyl]amino]pentadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(4E,8E)-3-hydroxy-2-[[(Z)-octatriacont-21-enoyl]amino]pentadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 965.52 g/mol, XLogP of 16.74, 53 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,8E)-3-hydroxy-2-[[(Z)-octatriacont-21-enoyl]amino]pentadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138235087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).