[(E)-3-hydroxy-2-[[(Z)-triacont-15-enoyl]amino]hexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

C51H101N2O6P — CID 138198803

About [(E)-3-hydroxy-2-[[(Z)-triacont-15-enoyl]amino]hexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

[(E)-3-hydroxy-2-[[(Z)-triacont-15-enoyl]amino]hexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138198803) has the molecular formula C51H101N2O6P and a molecular weight of 869.35 g/mol. Its IUPAC name is [(E)-3-hydroxy-2-[[(Z)-triacont-15-enoyl]amino]hexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(E)-3-hydroxy-2-[[(Z)-triacont-15-enoyl]amino]hexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 138198803
• Molecular Formula: C51H101N2O6P
• Molecular Weight: 869.35 g/mol
• Exact Mass: 868.74
• IUPAC Name: [(E)-3-hydroxy-2-[[(Z)-triacont-15-enoyl]amino]hexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCCCCCCC/C=C/C(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCC
• InChI: InChI=1S/C51H101N2O6P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-35-37-39-41-43-45-51(55)52-49(48-59-60(56,57)58-47-46-53(3,4)5)50(54)44-42-40-38-36-34-17-15-13-11-9-7-2/h25-26,42,44,49-50,54H,6-24,27-41,43,45-48H2,1-5H3,(H-,52,55,56,57)/b26-25-,44-42+
• InChIKey: KXPBPBPERVBAGY-RBIMMKOISA-N
• XLogP: 14.24
• TPSA: 107.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 47
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.35
LogP ≤ 5	14.24
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 [(E)-3-hydroxy-2-[[(Z)-triacont-15-enoyl]amino]hexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(E)-3-hydroxy-2-[[(Z)-triacont-15-enoyl]amino]hexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138198803) is [(E)-3-hydroxy-2-[[(Z)-triacont-15-enoyl]amino]hexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(E)-3-hydroxy-2-[[(Z)-triacont-15-enoyl]amino]hexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(E)-3-hydroxy-2-[[(Z)-triacont-15-enoyl]amino]hexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCC/C=C/C(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCC.

What is the InChIKey of [(E)-3-hydroxy-2-[[(Z)-triacont-15-enoyl]amino]hexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is KXPBPBPERVBAGY-RBIMMKOISA-N. The full InChI is InChI=1S/C51H101N2O6P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-35-37-39-41-43-45-51(55)52-49(48-59-60(56,57)58-47-46-53(3,4)5)50(54)44-42-40-38-36-34-17-15-13-11-9-7-2/h25-26,42,44,49-50,54H,6-24,27-41,43,45-48H2,1-5H3,(H-,52,55,56,57)/b26-25-,44-42+.

What are the key properties of [(E)-3-hydroxy-2-[[(Z)-triacont-15-enoyl]amino]hexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(E)-3-hydroxy-2-[[(Z)-triacont-15-enoyl]amino]hexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 869.35 g/mol, XLogP of 14.24, 47 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-3-hydroxy-2-[[(Z)-triacont-15-enoyl]amino]hexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138198803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).