[(8Z,19Z)-2-hydroxy-2-phosphonodocosa-8,19-dienyl]-trimethylazanium

C25H51NO4P+ — CID 87063005

IUPAC[(8Z,19Z)-2-hydroxy-2-phosphonodocosa-8,19-dienyl]-trimethylazanium
SMILESCC/C=C\CCCCCCCCC/C=C\CCCCCC(O)(C[N+](C)(C)C)P(=O)(O)O
InChIInChI=1S/C25H50NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(27,31(28,29)30)24-26(2,3)4/h6-7,17-18,27H,5,8-16,19-24H2,1-4H3,(H-,28,29,30)/p+1/b7-6-,18-17-
InChIKeyBFNLDUXSNVZUAM-BIGDMAPISA-O
MW460.66 g/mol
LogP6.54
Rot. Bonds20

About [(8Z,19Z)-2-hydroxy-2-phosphonodocosa-8,19-dienyl]-trimethylazanium

[(8Z,19Z)-2-hydroxy-2-phosphonodocosa-8,19-dienyl]-trimethylazanium (PubChem CID 87063005) has the molecular formula C25H51NO4P+ and a molecular weight of 460.66 g/mol. Its IUPAC name is [(8Z,19Z)-2-hydroxy-2-phosphonodocosa-8,19-dienyl]-trimethylazanium.

Molecular Properties

Compound Name[(8Z,19Z)-2-hydroxy-2-phosphonodocosa-8,19-dienyl]-trimethylazanium
PubChem CID87063005
Molecular FormulaC25H51NO4P+
Molecular Weight460.66 g/mol
Exact Mass460.36
IUPAC Name[(8Z,19Z)-2-hydroxy-2-phosphonodocosa-8,19-dienyl]-trimethylazanium
SMILESCC/C=C\CCCCCCCCC/C=C\CCCCCC(O)(C[N+](C)(C)C)P(=O)(O)O
InChIInChI=1S/C25H50NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(27,31(28,29)30)24-26(2,3)4/h6-7,17-18,27H,5,8-16,19-24H2,1-4H3,(H-,28,29,30)/p+1/b7-6-,18-17-
InChIKeyBFNLDUXSNVZUAM-BIGDMAPISA-O
XLogP6.54
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.66
LogP ≤ 56.54
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'}

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Related Compounds

[(11Z,21Z)-2-hydroxy-2-phosphonotetracosa-11,21-dienyl]-trimethylazanium
CID 87061855
[(13Z,20Z)-2-hydroxy-2-phosphonotricosa-13,20-dienyl]-trimethylazanium
CID 87062535
[(7Z,16Z)-2-hydroxy-2-phosphonononadeca-7,16-dienyl]-trimethylazanium
CID 87061759
[(13Z,17Z)-2-hydroxy-2-phosphonoicosa-13,17-dienyl]-trimethylazanium
CID 87062169
[(15Z,20Z)-2-hydroxy-2-phosphonotricosa-15,20-dienyl]-trimethylazanium
CID 87062637
[(11Z,15Z)-2-hydroxy-2-phosphonooctadeca-11,15-dienyl]-trimethylazanium
CID 87062472
[(6Z,16Z)-2-hydroxy-2-phosphonononadeca-6,16-dienyl]-trimethylazanium
CID 87062464
[(Z)-2-hydroxy-2-phosphonotricos-8-enyl]-trimethylazanium
CID 87061614
[(12Z,22Z)-2-hydroxy-2-phosphonoheptacosa-12,22-dienyl]-trimethylazanium
CID 87062614
[(9Z,20Z)-2-hydroxy-2-phosphonopentacosa-9,20-dienyl]-trimethylazanium
CID 87061671
[(7Z,15Z)-2-hydroxy-2-phosphonohenicosa-7,15-dienyl]-trimethylazanium
CID 87061664
[(8Z,17Z)-2-hydroxy-2-phosphonotetracosa-8,17-dienyl]-trimethylazanium
CID 87062401

Frequently Asked Questions

What is the IUPAC name of [(8Z,19Z)-2-hydroxy-2-phosphonodocosa-8,19-dienyl]-trimethylazanium?
The IUPAC name of [(8Z,19Z)-2-hydroxy-2-phosphonodocosa-8,19-dienyl]-trimethylazanium (CID 87063005) is [(8Z,19Z)-2-hydroxy-2-phosphonodocosa-8,19-dienyl]-trimethylazanium.
What is the SMILES notation for [(8Z,19Z)-2-hydroxy-2-phosphonodocosa-8,19-dienyl]-trimethylazanium?
The canonical SMILES for [(8Z,19Z)-2-hydroxy-2-phosphonodocosa-8,19-dienyl]-trimethylazanium is CC/C=C\CCCCCCCCC/C=C\CCCCCC(O)(C[N+](C)(C)C)P(=O)(O)O.
What is the InChIKey of [(8Z,19Z)-2-hydroxy-2-phosphonodocosa-8,19-dienyl]-trimethylazanium?
The InChIKey is BFNLDUXSNVZUAM-BIGDMAPISA-O. The full InChI is InChI=1S/C25H50NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(27,31(28,29)30)24-26(2,3)4/h6-7,17-18,27H,5,8-16,19-24H2,1-4H3,(H-,28,29,30)/p+1/b7-6-,18-17-.
What are the key properties of [(8Z,19Z)-2-hydroxy-2-phosphonodocosa-8,19-dienyl]-trimethylazanium?
[(8Z,19Z)-2-hydroxy-2-phosphonodocosa-8,19-dienyl]-trimethylazanium has a molecular weight of 460.66 g/mol, XLogP of 6.54, 20 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(8Z,19Z)-2-hydroxy-2-phosphonodocosa-8,19-dienyl]-trimethylazanium is sourced from PubChem (CID 87063005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).