[(Z)-2-hydroxy-2-[(Z)-octadec-9-enyl]-1-(trimethylazaniumyl)icos-11-enyl]phosphanide

C41H82NOP — CID 87074089

IUPAC[(Z)-2-hydroxy-2-[(Z)-octadec-9-enyl]-1-(trimethylazaniumyl)icos-11-enyl]phosphanide
SMILESCCCCCCCC/C=C\CCCCCCCCC(O)(CCCCCCCC/C=C\CCCCCCCC)C([PH-])[N+](C)(C)C
InChIInChI=1S/C41H82NOP/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-41(43,40(44)42(3,4)5)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,40,43-44H,6-19,24-39H2,1-5H3/b22-20-,23-21-
InChIKeyBEDKGAODXRHQHD-YEUCEMRASA-N
MW636.09 g/mol
LogP13.75
Rot. Bonds34

About [(Z)-2-hydroxy-2-[(Z)-octadec-9-enyl]-1-(trimethylazaniumyl)icos-11-enyl]phosphanide

[(Z)-2-hydroxy-2-[(Z)-octadec-9-enyl]-1-(trimethylazaniumyl)icos-11-enyl]phosphanide (PubChem CID 87074089) has the molecular formula C41H82NOP and a molecular weight of 636.09 g/mol. Its IUPAC name is [(Z)-2-hydroxy-2-[(Z)-octadec-9-enyl]-1-(trimethylazaniumyl)icos-11-enyl]phosphanide.

Molecular Properties

Compound Name[(Z)-2-hydroxy-2-[(Z)-octadec-9-enyl]-1-(trimethylazaniumyl)icos-11-enyl]phosphanide
PubChem CID87074089
Molecular FormulaC41H82NOP
Molecular Weight636.09 g/mol
Exact Mass635.61
IUPAC Name[(Z)-2-hydroxy-2-[(Z)-octadec-9-enyl]-1-(trimethylazaniumyl)icos-11-enyl]phosphanide
SMILESCCCCCCCC/C=C\CCCCCCCCC(O)(CCCCCCCC/C=C\CCCCCCCC)C([PH-])[N+](C)(C)C
InChIInChI=1S/C41H82NOP/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-41(43,40(44)42(3,4)5)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,40,43-44H,6-19,24-39H2,1-5H3/b22-20-,23-21-
InChIKeyBEDKGAODXRHQHD-YEUCEMRASA-N
XLogP13.75
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds34
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.09
LogP ≤ 513.75
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'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-2-hydroxy-2-[(Z)-octadec-9-enyl]-1-(trimethylazaniumyl)icos-11-enyl]phosphanide?
The IUPAC name of [(Z)-2-hydroxy-2-[(Z)-octadec-9-enyl]-1-(trimethylazaniumyl)icos-11-enyl]phosphanide (CID 87074089) is [(Z)-2-hydroxy-2-[(Z)-octadec-9-enyl]-1-(trimethylazaniumyl)icos-11-enyl]phosphanide.
What is the SMILES notation for [(Z)-2-hydroxy-2-[(Z)-octadec-9-enyl]-1-(trimethylazaniumyl)icos-11-enyl]phosphanide?
The canonical SMILES for [(Z)-2-hydroxy-2-[(Z)-octadec-9-enyl]-1-(trimethylazaniumyl)icos-11-enyl]phosphanide is CCCCCCCC/C=C\CCCCCCCCC(O)(CCCCCCCC/C=C\CCCCCCCC)C([PH-])[N+](C)(C)C.
What is the InChIKey of [(Z)-2-hydroxy-2-[(Z)-octadec-9-enyl]-1-(trimethylazaniumyl)icos-11-enyl]phosphanide?
The InChIKey is BEDKGAODXRHQHD-YEUCEMRASA-N. The full InChI is InChI=1S/C41H82NOP/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-41(43,40(44)42(3,4)5)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,40,43-44H,6-19,24-39H2,1-5H3/b22-20-,23-21-.
What are the key properties of [(Z)-2-hydroxy-2-[(Z)-octadec-9-enyl]-1-(trimethylazaniumyl)icos-11-enyl]phosphanide?
[(Z)-2-hydroxy-2-[(Z)-octadec-9-enyl]-1-(trimethylazaniumyl)icos-11-enyl]phosphanide has a molecular weight of 636.09 g/mol, XLogP of 13.75, 34 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-hydroxy-2-[(Z)-octadec-9-enyl]-1-(trimethylazaniumyl)icos-11-enyl]phosphanide is sourced from PubChem (CID 87074089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).