[(Z)-2-hydroxy-2-[(Z)-octadec-9-enyl]-1-phosphonoicos-11-enyl]-trimethylazanium

C41H83NO4P+ — CID 87601621

IUPAC[(Z)-2-hydroxy-2-[(Z)-octadec-9-enyl]-1-phosphonoicos-11-enyl]-trimethylazanium
SMILESCCCCCCCC/C=C\CCCCCCCCC(O)(CCCCCCCC/C=C\CCCCCCCC)C([N+](C)(C)C)P(=O)(O)O
InChIInChI=1S/C41H82NO4P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-41(43,40(42(3,4)5)47(44,45)46)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,40,43H,6-19,24-39H2,1-5H3,(H-,44,45,46)/p+1/b22-20-,23-21-
InChIKeyMRQVTQSKNNKJIN-YEUCEMRASA-O
MW685.09 g/mol
LogP12.78
Rot. Bonds35

About [(Z)-2-hydroxy-2-[(Z)-octadec-9-enyl]-1-phosphonoicos-11-enyl]-trimethylazanium

[(Z)-2-hydroxy-2-[(Z)-octadec-9-enyl]-1-phosphonoicos-11-enyl]-trimethylazanium (PubChem CID 87601621) has the molecular formula C41H83NO4P+ and a molecular weight of 685.09 g/mol. Its IUPAC name is [(Z)-2-hydroxy-2-[(Z)-octadec-9-enyl]-1-phosphonoicos-11-enyl]-trimethylazanium.

Molecular Properties

Compound Name[(Z)-2-hydroxy-2-[(Z)-octadec-9-enyl]-1-phosphonoicos-11-enyl]-trimethylazanium
PubChem CID87601621
Molecular FormulaC41H83NO4P+
Molecular Weight685.09 g/mol
Exact Mass684.61
IUPAC Name[(Z)-2-hydroxy-2-[(Z)-octadec-9-enyl]-1-phosphonoicos-11-enyl]-trimethylazanium
SMILESCCCCCCCC/C=C\CCCCCCCCC(O)(CCCCCCCC/C=C\CCCCCCCC)C([N+](C)(C)C)P(=O)(O)O
InChIInChI=1S/C41H82NO4P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-41(43,40(42(3,4)5)47(44,45)46)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,40,43H,6-19,24-39H2,1-5H3,(H-,44,45,46)/p+1/b22-20-,23-21-
InChIKeyMRQVTQSKNNKJIN-YEUCEMRASA-O
XLogP12.78
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds35
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.09
LogP ≤ 512.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-hydroxy-2-[(Z)-octadec-9-enyl]-1-phosphonoicos-11-enyl]-trimethylazanium 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-hydroxy-2-[(Z)-octadec-9-enyl]-1-phosphonoicos-11-enyl]-trimethylazanium?
The IUPAC name of [(Z)-2-hydroxy-2-[(Z)-octadec-9-enyl]-1-phosphonoicos-11-enyl]-trimethylazanium (CID 87601621) is [(Z)-2-hydroxy-2-[(Z)-octadec-9-enyl]-1-phosphonoicos-11-enyl]-trimethylazanium.
What is the SMILES notation for [(Z)-2-hydroxy-2-[(Z)-octadec-9-enyl]-1-phosphonoicos-11-enyl]-trimethylazanium?
The canonical SMILES for [(Z)-2-hydroxy-2-[(Z)-octadec-9-enyl]-1-phosphonoicos-11-enyl]-trimethylazanium is CCCCCCCC/C=C\CCCCCCCCC(O)(CCCCCCCC/C=C\CCCCCCCC)C([N+](C)(C)C)P(=O)(O)O.
What is the InChIKey of [(Z)-2-hydroxy-2-[(Z)-octadec-9-enyl]-1-phosphonoicos-11-enyl]-trimethylazanium?
The InChIKey is MRQVTQSKNNKJIN-YEUCEMRASA-O. The full InChI is InChI=1S/C41H82NO4P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-41(43,40(42(3,4)5)47(44,45)46)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,40,43H,6-19,24-39H2,1-5H3,(H-,44,45,46)/p+1/b22-20-,23-21-.
What are the key properties of [(Z)-2-hydroxy-2-[(Z)-octadec-9-enyl]-1-phosphonoicos-11-enyl]-trimethylazanium?
[(Z)-2-hydroxy-2-[(Z)-octadec-9-enyl]-1-phosphonoicos-11-enyl]-trimethylazanium has a molecular weight of 685.09 g/mol, XLogP of 12.78, 35 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-hydroxy-2-[(Z)-octadec-9-enyl]-1-phosphonoicos-11-enyl]-trimethylazanium is sourced from PubChem (CID 87601621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).