2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(Z)-pentatriacont-20-enoyl]amino]octacosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium

C68H134N2O6P+ — CID 138221815

About 2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(Z)-pentatriacont-20-enoyl]amino]octacosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(Z)-pentatriacont-20-enoyl]amino]octacosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 138221815) has the molecular formula C68H134N2O6P+ and a molecular weight of 1106.80 g/mol. Its IUPAC name is 2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(Z)-pentatriacont-20-enoyl]amino]octacosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(Z)-pentatriacont-20-enoyl]amino]octacosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 138221815
• Molecular Formula: C68H134N2O6P+
• Molecular Weight: 1106.80 g/mol
• Exact Mass: 1106.00
• IUPAC Name: 2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(Z)-pentatriacont-20-enoyl]amino]octacosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)/C=C/CC/C=C/CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C68H133N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-31-32-33-34-35-36-37-38-40-42-44-46-48-50-52-54-56-58-60-62-68(72)69-66(65-76-77(73,74)75-64-63-70(3,4)5)67(71)61-59-57-55-53-51-49-47-45-43-41-39-29-27-25-23-21-19-17-15-13-11-9-7-2/h31-32,51,53,59,61,66-67,71H,6-30,33-50,52,54-58,60,62-65H2,1-5H3,(H-,69,72,73,74)/p+1/b32-31-,53-51+,61-59+
• InChIKey: NRECTHJHJKEQQX-NFPXFBGNSA-O
• XLogP: 21.28
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 63
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1106.80
LogP ≤ 5	21.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-[(4E,8E)-3-hydroxy-2-[[(Z)-pentatriacont-20-enoyl]amino]octacosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(Z)-pentatriacont-20-enoyl]amino]octacosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium (CID 138221815) is 2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(Z)-pentatriacont-20-enoyl]amino]octacosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(Z)-pentatriacont-20-enoyl]amino]octacosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(Z)-pentatriacont-20-enoyl]amino]octacosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)/C=C/CC/C=C/CCCCCCCCCCCCCCCCCCC.

What is the InChIKey of 2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(Z)-pentatriacont-20-enoyl]amino]octacosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is NRECTHJHJKEQQX-NFPXFBGNSA-O. The full InChI is InChI=1S/C68H133N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-31-32-33-34-35-36-37-38-40-42-44-46-48-50-52-54-56-58-60-62-68(72)69-66(65-76-77(73,74)75-64-63-70(3,4)5)67(71)61-59-57-55-53-51-49-47-45-43-41-39-29-27-25-23-21-19-17-15-13-11-9-7-2/h31-32,51,53,59,61,66-67,71H,6-30,33-50,52,54-58,60,62-65H2,1-5H3,(H-,69,72,73,74)/p+1/b32-31-,53-51+,61-59+.

What are the key properties of 2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(Z)-pentatriacont-20-enoyl]amino]octacosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(Z)-pentatriacont-20-enoyl]amino]octacosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 1106.80 g/mol, XLogP of 21.28, 63 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(Z)-pentatriacont-20-enoyl]amino]octacosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138221815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).