2-[[(2S)-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-2-[(2E,4E)-octadeca-2,4-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C52H97NO8P+ — CID 134750030

About 2-[[(2S)-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-2-[(2E,4E)-octadeca-2,4-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2S)-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-2-[(2E,4E)-octadeca-2,4-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 134750030) has the molecular formula C52H97NO8P+ and a molecular weight of 895.32 g/mol. Its IUPAC name is 2-[[(2S)-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-2-[(2E,4E)-octadeca-2,4-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(2S)-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-2-[(2E,4E)-octadeca-2,4-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 134750030
• Molecular Formula: C52H97NO8P+
• Molecular Weight: 895.32 g/mol
• Exact Mass: 894.69
• IUPAC Name: 2-[[(2S)-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-2-[(2E,4E)-octadeca-2,4-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCCCCCCCC/C=C/C=C/C(=O)O[C@@H](COC(=O)CCC/C=C/CC/C=C/CCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C52H96NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-32-34-36-38-40-42-44-51(54)58-48-50(49-60-62(56,57)59-47-46-53(3,4)5)61-52(55)45-43-41-39-37-35-33-30-21-19-17-15-13-11-9-7-2/h29,31,36,38-39,41,43,45,50H,6-28,30,32-35,37,40,42,44,46-49H2,1-5H3/p+1/b31-29+,38-36+,41-39+,45-43+/t50-/m0/s1
• InChIKey: MMZZWFKNTALXPE-RTHVUAHJSA-O
• XLogP: 15.03
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 46
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.32
LogP ≤ 5	15.03
H-Bond Donors ≤ 5	1
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-2-[(2E,4E)-octadeca-2,4-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(2S)-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-2-[(2E,4E)-octadeca-2,4-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 134750030) is 2-[[(2S)-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-2-[(2E,4E)-octadeca-2,4-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[(2S)-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-2-[(2E,4E)-octadeca-2,4-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[(2S)-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-2-[(2E,4E)-octadeca-2,4-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCC/C=C/C=C/C(=O)O[C@@H](COC(=O)CCC/C=C/CC/C=C/CCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[[(2S)-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-2-[(2E,4E)-octadeca-2,4-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is MMZZWFKNTALXPE-RTHVUAHJSA-O. The full InChI is InChI=1S/C52H96NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-32-34-36-38-40-42-44-51(54)58-48-50(49-60-62(56,57)59-47-46-53(3,4)5)61-52(55)45-43-41-39-37-35-33-30-21-19-17-15-13-11-9-7-2/h29,31,36,38-39,41,43,45,50H,6-28,30,32-35,37,40,42,44,46-49H2,1-5H3/p+1/b31-29+,38-36+,41-39+,45-43+/t50-/m0/s1.

What are the key properties of 2-[[(2S)-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-2-[(2E,4E)-octadeca-2,4-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[(2S)-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-2-[(2E,4E)-octadeca-2,4-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 895.32 g/mol, XLogP of 15.03, 46 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-2-[(2E,4E)-octadeca-2,4-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 134750030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).