[(9Z,18Z)-2-hydroxy-2-phosphonotetracosa-9,18-dienyl]-trimethylazanium

C27H55NO4P+ — CID 87061849

IUPAC[(9Z,18Z)-2-hydroxy-2-phosphonotetracosa-9,18-dienyl]-trimethylazanium
SMILESCCCCC/C=C\CCCCCCC/C=C\CCCCCCC(O)(C[N+](C)(C)C)P(=O)(O)O
InChIInChI=1S/C27H54NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27(29,33(30,31)32)26-28(2,3)4/h9-10,18-19,29H,5-8,11-17,20-26H2,1-4H3,(H-,30,31,32)/p+1/b10-9-,19-18-
InChIKeyACEPGKXWTYDUTL-DEXHTJMYSA-O
MW488.71 g/mol
LogP7.32
Rot. Bonds22

About [(9Z,18Z)-2-hydroxy-2-phosphonotetracosa-9,18-dienyl]-trimethylazanium

[(9Z,18Z)-2-hydroxy-2-phosphonotetracosa-9,18-dienyl]-trimethylazanium (PubChem CID 87061849) has the molecular formula C27H55NO4P+ and a molecular weight of 488.71 g/mol. Its IUPAC name is [(9Z,18Z)-2-hydroxy-2-phosphonotetracosa-9,18-dienyl]-trimethylazanium.

Molecular Properties

Compound Name[(9Z,18Z)-2-hydroxy-2-phosphonotetracosa-9,18-dienyl]-trimethylazanium
PubChem CID87061849
Molecular FormulaC27H55NO4P+
Molecular Weight488.71 g/mol
Exact Mass488.39
IUPAC Name[(9Z,18Z)-2-hydroxy-2-phosphonotetracosa-9,18-dienyl]-trimethylazanium
SMILESCCCCC/C=C\CCCCCCC/C=C\CCCCCCC(O)(C[N+](C)(C)C)P(=O)(O)O
InChIInChI=1S/C27H54NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27(29,33(30,31)32)26-28(2,3)4/h9-10,18-19,29H,5-8,11-17,20-26H2,1-4H3,(H-,30,31,32)/p+1/b10-9-,19-18-
InChIKeyACEPGKXWTYDUTL-DEXHTJMYSA-O
XLogP7.32
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.71
LogP ≤ 57.32
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

[(7Z,15Z)-2-hydroxy-2-phosphonohenicosa-7,15-dienyl]-trimethylazanium
CID 87061664
[(8Z,17Z)-2-hydroxy-2-phosphonotetracosa-8,17-dienyl]-trimethylazanium
CID 87062401
[(Z)-2-hydroxy-2-phosphonoicos-11-enyl]-trimethylazanium
CID 87119575
[(7Z,16Z)-2-hydroxy-2-phosphonotricosa-7,16-dienyl]-trimethylazanium
CID 87062119
[(11Z,17Z)-2-hydroxy-2-phosphonoheptacosa-11,17-dienyl]-trimethylazanium
CID 87062670
[(7Z,18Z)-2-hydroxy-2-phosphonopentacosa-7,18-dienyl]-trimethylazanium
CID 87062858
[(Z)-2-hydroxy-2-phosphonoicos-13-enyl]-trimethylazanium
CID 87061778
[(Z)-2-hydroxy-2-phosphonohexacos-13-enyl]-trimethylazanium
CID 87062195
[(Z)-2-hydroxy-2-phosphonotetracos-7-enyl]-trimethylazanium
CID 87062048
[(Z)-2-hydroxy-2-phosphonotetracos-13-enyl]-trimethylazanium
CID 87991338
[(Z)-2-hydroxy-2-phosphonotricos-8-enyl]-trimethylazanium
CID 87061614
[(9Z,17Z)-2-hydroxy-2-phosphonotetracosa-9,17-dienyl]-trimethylazanium
CID 87062190

Frequently Asked Questions

What is the IUPAC name of [(9Z,18Z)-2-hydroxy-2-phosphonotetracosa-9,18-dienyl]-trimethylazanium?
The IUPAC name of [(9Z,18Z)-2-hydroxy-2-phosphonotetracosa-9,18-dienyl]-trimethylazanium (CID 87061849) is [(9Z,18Z)-2-hydroxy-2-phosphonotetracosa-9,18-dienyl]-trimethylazanium.
What is the SMILES notation for [(9Z,18Z)-2-hydroxy-2-phosphonotetracosa-9,18-dienyl]-trimethylazanium?
The canonical SMILES for [(9Z,18Z)-2-hydroxy-2-phosphonotetracosa-9,18-dienyl]-trimethylazanium is CCCCC/C=C\CCCCCCC/C=C\CCCCCCC(O)(C[N+](C)(C)C)P(=O)(O)O.
What is the InChIKey of [(9Z,18Z)-2-hydroxy-2-phosphonotetracosa-9,18-dienyl]-trimethylazanium?
The InChIKey is ACEPGKXWTYDUTL-DEXHTJMYSA-O. The full InChI is InChI=1S/C27H54NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27(29,33(30,31)32)26-28(2,3)4/h9-10,18-19,29H,5-8,11-17,20-26H2,1-4H3,(H-,30,31,32)/p+1/b10-9-,19-18-.
What are the key properties of [(9Z,18Z)-2-hydroxy-2-phosphonotetracosa-9,18-dienyl]-trimethylazanium?
[(9Z,18Z)-2-hydroxy-2-phosphonotetracosa-9,18-dienyl]-trimethylazanium has a molecular weight of 488.71 g/mol, XLogP of 7.32, 22 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(9Z,18Z)-2-hydroxy-2-phosphonotetracosa-9,18-dienyl]-trimethylazanium is sourced from PubChem (CID 87061849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).