[(11Z,21Z)-2-hydroxy-2-phosphonotetracosa-11,21-dienyl]-trimethylazanium

C27H55NO4P+ — CID 87061855

IUPAC[(11Z,21Z)-2-hydroxy-2-phosphonotetracosa-11,21-dienyl]-trimethylazanium
SMILESCC/C=C\CCCCCCCC/C=C\CCCCCCCCC(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/h6-7,16-17,29H,5,8-15,18-26H2,1-4H3,(H-,30,31,32)/p+1/b7-6-,17-16-
InChIKeyRSUCCYAZWNTGGH-DNNFRFAMSA-O
MW488.71 g/mol
LogP7.32
Rot. Bonds22

About [(11Z,21Z)-2-hydroxy-2-phosphonotetracosa-11,21-dienyl]-trimethylazanium

[(11Z,21Z)-2-hydroxy-2-phosphonotetracosa-11,21-dienyl]-trimethylazanium (PubChem CID 87061855) has the molecular formula C27H55NO4P+ and a molecular weight of 488.71 g/mol. Its IUPAC name is [(11Z,21Z)-2-hydroxy-2-phosphonotetracosa-11,21-dienyl]-trimethylazanium.

Molecular Properties

Compound Name[(11Z,21Z)-2-hydroxy-2-phosphonotetracosa-11,21-dienyl]-trimethylazanium
PubChem CID87061855
Molecular FormulaC27H55NO4P+
Molecular Weight488.71 g/mol
Exact Mass488.39
IUPAC Name[(11Z,21Z)-2-hydroxy-2-phosphonotetracosa-11,21-dienyl]-trimethylazanium
SMILESCC/C=C\CCCCCCCC/C=C\CCCCCCCCC(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/h6-7,16-17,29H,5,8-15,18-26H2,1-4H3,(H-,30,31,32)/p+1/b7-6-,17-16-
InChIKeyRSUCCYAZWNTGGH-DNNFRFAMSA-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

[(13Z,20Z)-2-hydroxy-2-phosphonotricosa-13,20-dienyl]-trimethylazanium
CID 87062535
[(8Z,19Z)-2-hydroxy-2-phosphonodocosa-8,19-dienyl]-trimethylazanium
CID 87063005
[(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
[(12Z,19Z)-2-hydroxy-2-phosphonotetracosa-12,19-dienyl]-trimethylazanium
CID 87061989
[(8Z,17Z)-2-hydroxy-2-phosphonotetracosa-8,17-dienyl]-trimethylazanium
CID 87062401
[(Z)-2-hydroxy-2-phosphonoicos-11-enyl]-trimethylazanium
CID 87119575

Frequently Asked Questions

What is the IUPAC name of [(11Z,21Z)-2-hydroxy-2-phosphonotetracosa-11,21-dienyl]-trimethylazanium?
The IUPAC name of [(11Z,21Z)-2-hydroxy-2-phosphonotetracosa-11,21-dienyl]-trimethylazanium (CID 87061855) is [(11Z,21Z)-2-hydroxy-2-phosphonotetracosa-11,21-dienyl]-trimethylazanium.
What is the SMILES notation for [(11Z,21Z)-2-hydroxy-2-phosphonotetracosa-11,21-dienyl]-trimethylazanium?
The canonical SMILES for [(11Z,21Z)-2-hydroxy-2-phosphonotetracosa-11,21-dienyl]-trimethylazanium is CC/C=C\CCCCCCCC/C=C\CCCCCCCCC(O)(C[N+](C)(C)C)P(=O)(O)O.
What is the InChIKey of [(11Z,21Z)-2-hydroxy-2-phosphonotetracosa-11,21-dienyl]-trimethylazanium?
The InChIKey is RSUCCYAZWNTGGH-DNNFRFAMSA-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/h6-7,16-17,29H,5,8-15,18-26H2,1-4H3,(H-,30,31,32)/p+1/b7-6-,17-16-.
What are the key properties of [(11Z,21Z)-2-hydroxy-2-phosphonotetracosa-11,21-dienyl]-trimethylazanium?
[(11Z,21Z)-2-hydroxy-2-phosphonotetracosa-11,21-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 [(11Z,21Z)-2-hydroxy-2-phosphonotetracosa-11,21-dienyl]-trimethylazanium is sourced from PubChem (CID 87061855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).