[(8Z,12Z)-2-hydroxy-2-phosphonohenicosa-8,12-dienyl]-trimethylazanium

C24H49NO4P+ — CID 87062208

IUPAC[(8Z,12Z)-2-hydroxy-2-phosphonohenicosa-8,12-dienyl]-trimethylazanium
SMILESCCCCCCCC/C=C\CC/C=C\CCCCCC(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/h12-13,16-17,26H,5-11,14-15,18-23H2,1-4H3,(H-,27,28,29)/p+1/b13-12-,17-16-
InChIKeyGYQIOHOHNBZOER-NQJJCMTOSA-O
MW446.63 g/mol
LogP6.15
Rot. Bonds19

About [(8Z,12Z)-2-hydroxy-2-phosphonohenicosa-8,12-dienyl]-trimethylazanium

[(8Z,12Z)-2-hydroxy-2-phosphonohenicosa-8,12-dienyl]-trimethylazanium (PubChem CID 87062208) has the molecular formula C24H49NO4P+ and a molecular weight of 446.63 g/mol. Its IUPAC name is [(8Z,12Z)-2-hydroxy-2-phosphonohenicosa-8,12-dienyl]-trimethylazanium.

Molecular Properties

Compound Name[(8Z,12Z)-2-hydroxy-2-phosphonohenicosa-8,12-dienyl]-trimethylazanium
PubChem CID87062208
Molecular FormulaC24H49NO4P+
Molecular Weight446.63 g/mol
Exact Mass446.34
IUPAC Name[(8Z,12Z)-2-hydroxy-2-phosphonohenicosa-8,12-dienyl]-trimethylazanium
SMILESCCCCCCCC/C=C\CC/C=C\CCCCCC(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/h12-13,16-17,26H,5-11,14-15,18-23H2,1-4H3,(H-,27,28,29)/p+1/b13-12-,17-16-
InChIKeyGYQIOHOHNBZOER-NQJJCMTOSA-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

[(16Z,20Z)-2-hydroxy-2-phosphonohexacosa-16,20-dienyl]-trimethylazanium
CID 87063106
[(8Z,12Z)-2-hydroxy-2-phosphonononadeca-8,12-dienyl]-trimethylazanium
CID 87063753
[(11Z,15Z)-2-hydroxy-2-phosphonotricosa-11,15-dienyl]-trimethylazanium
CID 87062964
[(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
[(7Z,18Z)-2-hydroxy-2-phosphonopentacosa-7,18-dienyl]-trimethylazanium
CID 87062858
[(Z)-2-hydroxy-2-phosphonoicos-13-enyl]-trimethylazanium
CID 87061778
[(7Z,15Z)-2-hydroxy-2-phosphonohenicosa-7,15-dienyl]-trimethylazanium
CID 87061664
[(Z)-2-hydroxy-2-phosphonotetracos-7-enyl]-trimethylazanium
CID 87062048

Frequently Asked Questions

What is the IUPAC name of [(8Z,12Z)-2-hydroxy-2-phosphonohenicosa-8,12-dienyl]-trimethylazanium?
The IUPAC name of [(8Z,12Z)-2-hydroxy-2-phosphonohenicosa-8,12-dienyl]-trimethylazanium (CID 87062208) is [(8Z,12Z)-2-hydroxy-2-phosphonohenicosa-8,12-dienyl]-trimethylazanium.
What is the SMILES notation for [(8Z,12Z)-2-hydroxy-2-phosphonohenicosa-8,12-dienyl]-trimethylazanium?
The canonical SMILES for [(8Z,12Z)-2-hydroxy-2-phosphonohenicosa-8,12-dienyl]-trimethylazanium is CCCCCCCC/C=C\CC/C=C\CCCCCC(O)(C[N+](C)(C)C)P(=O)(O)O.
What is the InChIKey of [(8Z,12Z)-2-hydroxy-2-phosphonohenicosa-8,12-dienyl]-trimethylazanium?
The InChIKey is GYQIOHOHNBZOER-NQJJCMTOSA-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/h12-13,16-17,26H,5-11,14-15,18-23H2,1-4H3,(H-,27,28,29)/p+1/b13-12-,17-16-.
What are the key properties of [(8Z,12Z)-2-hydroxy-2-phosphonohenicosa-8,12-dienyl]-trimethylazanium?
[(8Z,12Z)-2-hydroxy-2-phosphonohenicosa-8,12-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 [(8Z,12Z)-2-hydroxy-2-phosphonohenicosa-8,12-dienyl]-trimethylazanium is sourced from PubChem (CID 87062208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).