[(Z)-2-[(Z)-docos-13-enyl]-2-hydroxy-1-(trimethylazaniumyl)tetracos-15-enyl]phosphanide

C49H98NOP — CID 87687799

About [(Z)-2-[(Z)-docos-13-enyl]-2-hydroxy-1-(trimethylazaniumyl)tetracos-15-enyl]phosphanide

[(Z)-2-[(Z)-docos-13-enyl]-2-hydroxy-1-(trimethylazaniumyl)tetracos-15-enyl]phosphanide (PubChem CID 87687799) has the molecular formula C49H98NOP and a molecular weight of 748.30 g/mol. Its IUPAC name is [(Z)-2-[(Z)-docos-13-enyl]-2-hydroxy-1-(trimethylazaniumyl)tetracos-15-enyl]phosphanide.

Molecular Properties

• Compound Name: [(Z)-2-[(Z)-docos-13-enyl]-2-hydroxy-1-(trimethylazaniumyl)tetracos-15-enyl]phosphanide
• PubChem CID: 87687799
• Molecular Formula: C49H98NOP
• Molecular Weight: 748.30 g/mol
• Exact Mass: 747.74
• IUPAC Name: [(Z)-2-[(Z)-docos-13-enyl]-2-hydroxy-1-(trimethylazaniumyl)tetracos-15-enyl]phosphanide
• SMILES: CCCCCCCC/C=C\CCCCCCCCCCCCC(O)(CCCCCCCCCCCC/C=C\CCCCCCCC)C([PH-])[N+](C)(C)C
• InChI: InChI=1S/C49H98NOP/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-49(51,48(52)50(3,4)5)47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,48,51-52H,6-19,24-47H2,1-5H3/b22-20-,23-21-
• InChIKey: OZRJEDUTUOLKMZ-YEUCEMRASA-N
• XLogP: 16.87
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 42
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.30
LogP ≤ 5	16.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

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 [(Z)-2-[(Z)-docos-13-enyl]-2-hydroxy-1-(trimethylazaniumyl)tetracos-15-enyl]phosphanide?

The IUPAC name of [(Z)-2-[(Z)-docos-13-enyl]-2-hydroxy-1-(trimethylazaniumyl)tetracos-15-enyl]phosphanide (CID 87687799) is [(Z)-2-[(Z)-docos-13-enyl]-2-hydroxy-1-(trimethylazaniumyl)tetracos-15-enyl]phosphanide.

What is the SMILES notation for [(Z)-2-[(Z)-docos-13-enyl]-2-hydroxy-1-(trimethylazaniumyl)tetracos-15-enyl]phosphanide?

The canonical SMILES for [(Z)-2-[(Z)-docos-13-enyl]-2-hydroxy-1-(trimethylazaniumyl)tetracos-15-enyl]phosphanide is CCCCCCCC/C=C\CCCCCCCCCCCCC(O)(CCCCCCCCCCCC/C=C\CCCCCCCC)C([PH-])[N+](C)(C)C.

What is the InChIKey of [(Z)-2-[(Z)-docos-13-enyl]-2-hydroxy-1-(trimethylazaniumyl)tetracos-15-enyl]phosphanide?

The InChIKey is OZRJEDUTUOLKMZ-YEUCEMRASA-N. The full InChI is InChI=1S/C49H98NOP/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-49(51,48(52)50(3,4)5)47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,48,51-52H,6-19,24-47H2,1-5H3/b22-20-,23-21-.

What are the key properties of [(Z)-2-[(Z)-docos-13-enyl]-2-hydroxy-1-(trimethylazaniumyl)tetracos-15-enyl]phosphanide?

[(Z)-2-[(Z)-docos-13-enyl]-2-hydroxy-1-(trimethylazaniumyl)tetracos-15-enyl]phosphanide has a molecular weight of 748.30 g/mol, XLogP of 16.87, 42 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-2-[(Z)-docos-13-enyl]-2-hydroxy-1-(trimethylazaniumyl)tetracos-15-enyl]phosphanide is sourced from PubChem (CID 87687799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).