[(15Z,21Z)-2-hydroxy-2-phosphonopentacosa-15,21-dienyl]-trimethylazanium

C28H57NO4P+ — CID 87063113

IUPAC[(15Z,21Z)-2-hydroxy-2-phosphonopentacosa-15,21-dienyl]-trimethylazanium
SMILESCCC/C=C\CCCC/C=C\CCCCCCCCCCCCC(O)(C[N+](C)(C)C)P(=O)(O)O
InChIInChI=1S/C28H56NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28(30,34(31,32)33)27-29(2,3)4/h7-8,13-14,30H,5-6,9-12,15-27H2,1-4H3,(H-,31,32,33)/p+1/b8-7-,14-13-
InChIKeyZOTKTSUORIKOQS-WRKWTSPFSA-O
MW502.74 g/mol
LogP7.71
Rot. Bonds23

About [(15Z,21Z)-2-hydroxy-2-phosphonopentacosa-15,21-dienyl]-trimethylazanium

[(15Z,21Z)-2-hydroxy-2-phosphonopentacosa-15,21-dienyl]-trimethylazanium (PubChem CID 87063113) has the molecular formula C28H57NO4P+ and a molecular weight of 502.74 g/mol. Its IUPAC name is [(15Z,21Z)-2-hydroxy-2-phosphonopentacosa-15,21-dienyl]-trimethylazanium.

Molecular Properties

Compound Name[(15Z,21Z)-2-hydroxy-2-phosphonopentacosa-15,21-dienyl]-trimethylazanium
PubChem CID87063113
Molecular FormulaC28H57NO4P+
Molecular Weight502.74 g/mol
Exact Mass502.40
IUPAC Name[(15Z,21Z)-2-hydroxy-2-phosphonopentacosa-15,21-dienyl]-trimethylazanium
SMILESCCC/C=C\CCCC/C=C\CCCCCCCCCCCCC(O)(C[N+](C)(C)C)P(=O)(O)O
InChIInChI=1S/C28H56NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28(30,34(31,32)33)27-29(2,3)4/h7-8,13-14,30H,5-6,9-12,15-27H2,1-4H3,(H-,31,32,33)/p+1/b8-7-,14-13-
InChIKeyZOTKTSUORIKOQS-WRKWTSPFSA-O
XLogP7.71
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.74
LogP ≤ 57.71
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
[(9Z,17Z)-2-hydroxy-2-phosphonohenicosa-9,17-dienyl]-trimethylazanium
CID 87062587
[(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 [(15Z,21Z)-2-hydroxy-2-phosphonopentacosa-15,21-dienyl]-trimethylazanium?
The IUPAC name of [(15Z,21Z)-2-hydroxy-2-phosphonopentacosa-15,21-dienyl]-trimethylazanium (CID 87063113) is [(15Z,21Z)-2-hydroxy-2-phosphonopentacosa-15,21-dienyl]-trimethylazanium.
What is the SMILES notation for [(15Z,21Z)-2-hydroxy-2-phosphonopentacosa-15,21-dienyl]-trimethylazanium?
The canonical SMILES for [(15Z,21Z)-2-hydroxy-2-phosphonopentacosa-15,21-dienyl]-trimethylazanium is CCC/C=C\CCCC/C=C\CCCCCCCCCCCCC(O)(C[N+](C)(C)C)P(=O)(O)O.
What is the InChIKey of [(15Z,21Z)-2-hydroxy-2-phosphonopentacosa-15,21-dienyl]-trimethylazanium?
The InChIKey is ZOTKTSUORIKOQS-WRKWTSPFSA-O. The full InChI is InChI=1S/C28H56NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28(30,34(31,32)33)27-29(2,3)4/h7-8,13-14,30H,5-6,9-12,15-27H2,1-4H3,(H-,31,32,33)/p+1/b8-7-,14-13-.
What are the key properties of [(15Z,21Z)-2-hydroxy-2-phosphonopentacosa-15,21-dienyl]-trimethylazanium?
[(15Z,21Z)-2-hydroxy-2-phosphonopentacosa-15,21-dienyl]-trimethylazanium has a molecular weight of 502.74 g/mol, XLogP of 7.71, 23 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(15Z,21Z)-2-hydroxy-2-phosphonopentacosa-15,21-dienyl]-trimethylazanium is sourced from PubChem (CID 87063113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).