2-[hydroxy-[(2S)-1-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-4-oxohenicosan-3-yl]oxyphosphoryl]oxyethyl-trimethylazanium

C44H85NO8P+ — CID 87114391

About 2-[hydroxy-[(2S)-1-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-4-oxohenicosan-3-yl]oxyphosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(2S)-1-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-4-oxohenicosan-3-yl]oxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 87114391) has the molecular formula C44H85NO8P+ and a molecular weight of 787.14 g/mol. Its IUPAC name is 2-[hydroxy-[(2S)-1-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-4-oxohenicosan-3-yl]oxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(2S)-1-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-4-oxohenicosan-3-yl]oxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 87114391
• Molecular Formula: C44H85NO8P+
• Molecular Weight: 787.14 g/mol
• Exact Mass: 786.60
• IUPAC Name: 2-[hydroxy-[(2S)-1-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-4-oxohenicosan-3-yl]oxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@@H](CO)C(OP(=O)(O)OCC[N+](C)(C)C)C(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41(47)44(53-54(49,50)51-39-38-45(3,4)5)42(40-46)52-43(48)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,42,44,46H,6-14,16,18-20,22,24-40H2,1-5H3/p+1/b17-15-,23-21-/t42-,44?/m0/s1
• InChIKey: MALNSJSSLWMOQD-VLAWFWHASA-O
• XLogP: 11.74
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 40
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.14
LogP ≤ 5	11.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 2-[hydroxy-[(2S)-1-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-4-oxohenicosan-3-yl]oxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(2S)-1-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-4-oxohenicosan-3-yl]oxyphosphoryl]oxyethyl-trimethylazanium (CID 87114391) is 2-[hydroxy-[(2S)-1-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-4-oxohenicosan-3-yl]oxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(2S)-1-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-4-oxohenicosan-3-yl]oxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(2S)-1-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-4-oxohenicosan-3-yl]oxyphosphoryl]oxyethyl-trimethylazanium is CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@@H](CO)C(OP(=O)(O)OCC[N+](C)(C)C)C(=O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of 2-[hydroxy-[(2S)-1-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-4-oxohenicosan-3-yl]oxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is MALNSJSSLWMOQD-VLAWFWHASA-O. The full InChI is InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41(47)44(53-54(49,50)51-39-38-45(3,4)5)42(40-46)52-43(48)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,42,44,46H,6-14,16,18-20,22,24-40H2,1-5H3/p+1/b17-15-,23-21-/t42-,44?/m0/s1.

What are the key properties of 2-[hydroxy-[(2S)-1-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-4-oxohenicosan-3-yl]oxyphosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(2S)-1-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-4-oxohenicosan-3-yl]oxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 787.14 g/mol, XLogP of 11.74, 40 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[(2S)-1-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-4-oxohenicosan-3-yl]oxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 87114391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).