[(9Z,17Z)-2-hydroxy-2-phosphonohenicosa-9,17-dienyl]-trimethylazanium

C24H49NO4P+ — CID 87062587

IUPAC[(9Z,17Z)-2-hydroxy-2-phosphonohenicosa-9,17-dienyl]-trimethylazanium
SMILESCCC/C=C\CCCCCC/C=C\CCCCCCC(O)(C[N+](C)(C)C)P(=O)(O)O
InChIInChI=1S/C24H48NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(26,30(27,28)29)23-25(2,3)4/h7-8,15-16,26H,5-6,9-14,17-23H2,1-4H3,(H-,27,28,29)/p+1/b8-7-,16-15-
InChIKeyWJVMKVZAULWGAU-DRGLTMLKSA-O
MW446.63 g/mol
LogP6.15
Rot. Bonds19

About [(9Z,17Z)-2-hydroxy-2-phosphonohenicosa-9,17-dienyl]-trimethylazanium

[(9Z,17Z)-2-hydroxy-2-phosphonohenicosa-9,17-dienyl]-trimethylazanium (PubChem CID 87062587) has the molecular formula C24H49NO4P+ and a molecular weight of 446.63 g/mol. Its IUPAC name is [(9Z,17Z)-2-hydroxy-2-phosphonohenicosa-9,17-dienyl]-trimethylazanium.

Molecular Properties

Compound Name[(9Z,17Z)-2-hydroxy-2-phosphonohenicosa-9,17-dienyl]-trimethylazanium
PubChem CID87062587
Molecular FormulaC24H49NO4P+
Molecular Weight446.63 g/mol
Exact Mass446.34
IUPAC Name[(9Z,17Z)-2-hydroxy-2-phosphonohenicosa-9,17-dienyl]-trimethylazanium
SMILESCCC/C=C\CCCCCC/C=C\CCCCCCC(O)(C[N+](C)(C)C)P(=O)(O)O
InChIInChI=1S/C24H48NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(26,30(27,28)29)23-25(2,3)4/h7-8,15-16,26H,5-6,9-14,17-23H2,1-4H3,(H-,27,28,29)/p+1/b8-7-,16-15-
InChIKeyWJVMKVZAULWGAU-DRGLTMLKSA-O
XLogP6.15
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.63
LogP ≤ 56.15
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

[(8Z,18Z)-2-hydroxy-2-phosphonodocosa-8,18-dienyl]-trimethylazanium
CID 87062984
[(13Z,19Z)-2-hydroxy-2-phosphonotricosa-13,19-dienyl]-trimethylazanium
CID 87062306
[(8Z,19Z)-2-hydroxy-2-phosphonotricosa-8,19-dienyl]-trimethylazanium
CID 87062774
[(15Z,21Z)-2-hydroxy-2-phosphonopentacosa-15,21-dienyl]-trimethylazanium
CID 87063113
[(9Z,20Z)-2-hydroxy-2-phosphonopentacosa-9,20-dienyl]-trimethylazanium
CID 87061671
[(7Z,15Z)-2-hydroxy-2-phosphonohenicosa-7,15-dienyl]-trimethylazanium
CID 87061664
[(12Z,22Z)-2-hydroxy-2-phosphonoheptacosa-12,22-dienyl]-trimethylazanium
CID 87062614
[(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
[(9Z,18Z)-2-hydroxy-2-phosphonotetracosa-9,18-dienyl]-trimethylazanium
CID 87061849

Frequently Asked Questions

What is the IUPAC name of [(9Z,17Z)-2-hydroxy-2-phosphonohenicosa-9,17-dienyl]-trimethylazanium?
The IUPAC name of [(9Z,17Z)-2-hydroxy-2-phosphonohenicosa-9,17-dienyl]-trimethylazanium (CID 87062587) is [(9Z,17Z)-2-hydroxy-2-phosphonohenicosa-9,17-dienyl]-trimethylazanium.
What is the SMILES notation for [(9Z,17Z)-2-hydroxy-2-phosphonohenicosa-9,17-dienyl]-trimethylazanium?
The canonical SMILES for [(9Z,17Z)-2-hydroxy-2-phosphonohenicosa-9,17-dienyl]-trimethylazanium is CCC/C=C\CCCCCC/C=C\CCCCCCC(O)(C[N+](C)(C)C)P(=O)(O)O.
What is the InChIKey of [(9Z,17Z)-2-hydroxy-2-phosphonohenicosa-9,17-dienyl]-trimethylazanium?
The InChIKey is WJVMKVZAULWGAU-DRGLTMLKSA-O. The full InChI is InChI=1S/C24H48NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(26,30(27,28)29)23-25(2,3)4/h7-8,15-16,26H,5-6,9-14,17-23H2,1-4H3,(H-,27,28,29)/p+1/b8-7-,16-15-.
What are the key properties of [(9Z,17Z)-2-hydroxy-2-phosphonohenicosa-9,17-dienyl]-trimethylazanium?
[(9Z,17Z)-2-hydroxy-2-phosphonohenicosa-9,17-dienyl]-trimethylazanium has a molecular weight of 446.63 g/mol, XLogP of 6.15, 19 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(9Z,17Z)-2-hydroxy-2-phosphonohenicosa-9,17-dienyl]-trimethylazanium is sourced from PubChem (CID 87062587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).