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

C₂₇H₅₅NO₄P+ — CID 87062190

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

[(9Z,17Z)-2-hydroxy-2-phosphonotetracosa-9,17-dienyl]-trimethylazanium (PubChem CID 87062190) has the molecular formula C₂₇H₅₅NO₄P+ and a molecular weight of 488.71 g/mol. Its IUPAC name is [(9Z,17Z)-2-hydroxy-2-phosphonotetracosa-9,17-dienyl]-trimethylazanium.

Molecular Properties

• Compound Name: [(9Z,17Z)-2-hydroxy-2-phosphonotetracosa-9,17-dienyl]-trimethylazanium
• PubChem CID: 87062190
• Molecular Formula: C₂₇H₅₅NO₄P+
• Molecular Weight: 488.71 g/mol
• Exact Mass: 488.39
• IUPAC Name: [(9Z,17Z)-2-hydroxy-2-phosphonotetracosa-9,17-dienyl]-trimethylazanium
• SMILES: CCCCCC/C=C\CCCCCC/C=C\CCCCCCC(O)(C[N+](C)(C)C)P(=O)(O)O
• InChI: 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/h10-11,18-19,29H,5-9,12-17,20-26H2,1-4H3,(H-,30,31,32)/p+1/b11-10-,19-18-
• InChIKey: QXIGHYMOEOGOEQ-PLWCYHAZSA-O
• XLogP: 7.32
• TPSA: 77.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 22
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.71
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

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'}

Frequently Asked Questions

What is the IUPAC name of [(9Z,17Z)-2-hydroxy-2-phosphonotetracosa-9,17-dienyl]-trimethylazanium?

The IUPAC name of [(9Z,17Z)-2-hydroxy-2-phosphonotetracosa-9,17-dienyl]-trimethylazanium (CID 87062190) is [(9Z,17Z)-2-hydroxy-2-phosphonotetracosa-9,17-dienyl]-trimethylazanium.

What is the SMILES notation for [(9Z,17Z)-2-hydroxy-2-phosphonotetracosa-9,17-dienyl]-trimethylazanium?

The canonical SMILES for [(9Z,17Z)-2-hydroxy-2-phosphonotetracosa-9,17-dienyl]-trimethylazanium is CCCCCC/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-phosphonotetracosa-9,17-dienyl]-trimethylazanium?

The InChIKey is QXIGHYMOEOGOEQ-PLWCYHAZSA-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/h10-11,18-19,29H,5-9,12-17,20-26H2,1-4H3,(H-,30,31,32)/p+1/b11-10-,19-18-.

What are the key properties of [(9Z,17Z)-2-hydroxy-2-phosphonotetracosa-9,17-dienyl]-trimethylazanium?

[(9Z,17Z)-2-hydroxy-2-phosphonotetracosa-9,17-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,17Z)-2-hydroxy-2-phosphonotetracosa-9,17-dienyl]-trimethylazanium is sourced from PubChem (CID 87062190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 87062190 — identifiers, structure, computed properties (public domain)

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