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

C49H98NOP — CID 87687799

IUPAC[(Z)-2-[(Z)-docos-13-enyl]-2-hydroxy-1-(trimethylazaniumyl)tetracos-15-enyl]phosphanide
SMILESCCCCCCCC/C=C\CCCCCCCCCCCCC(O)(CCCCCCCCCCCC/C=C\CCCCCCCC)C([PH-])[N+](C)(C)C
InChIInChI=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-
InChIKeyOZRJEDUTUOLKMZ-YEUCEMRASA-N
MW748.30 g/mol
LogP16.87
Rot. Bonds42

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 CID87687799
Molecular FormulaC49H98NOP
Molecular Weight748.30 g/mol
Exact Mass747.74
IUPAC Name[(Z)-2-[(Z)-docos-13-enyl]-2-hydroxy-1-(trimethylazaniumyl)tetracos-15-enyl]phosphanide
SMILESCCCCCCCC/C=C\CCCCCCCCCCCCC(O)(CCCCCCCCCCCC/C=C\CCCCCCCC)C([PH-])[N+](C)(C)C
InChIInChI=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-
InChIKeyOZRJEDUTUOLKMZ-YEUCEMRASA-N
XLogP16.87
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds42
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.30
LogP ≤ 516.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).