2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-(octatriacontanoylamino)hexacosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium

C69H136N2O6P+ — CID 138264013

About 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-(octatriacontanoylamino)hexacosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-(octatriacontanoylamino)hexacosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 138264013) has the molecular formula C69H136N2O6P+ and a molecular weight of 1120.83 g/mol. Its IUPAC name is 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-(octatriacontanoylamino)hexacosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-(octatriacontanoylamino)hexacosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 138264013
• Molecular Formula: C69H136N2O6P+
• Molecular Weight: 1120.83 g/mol
• Exact Mass: 1120.01
• IUPAC Name: 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-(octatriacontanoylamino)hexacosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCCCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C69H135N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-29-30-31-32-33-34-35-36-37-38-39-40-41-43-45-47-49-51-53-55-57-59-61-63-69(73)70-67(66-77-78(74,75)76-65-64-71(3,4)5)68(72)62-60-58-56-54-52-50-48-46-44-42-27-25-23-21-19-17-15-13-11-9-7-2/h44,46,52,54,60,62,67-68,72H,6-43,45,47-51,53,55-59,61,63-66H2,1-5H3,(H-,70,73,74,75)/p+1/b46-44+,54-52+,62-60+
• InChIKey: SRNYHIOPAIBLSW-NZZSSCPNSA-O
• XLogP: 21.67
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 64
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1120.83
LogP ≤ 5	21.67
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,12E)-3-hydroxy-2-(octatriacontanoylamino)hexacosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-(octatriacontanoylamino)hexacosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium (CID 138264013) is 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-(octatriacontanoylamino)hexacosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-(octatriacontanoylamino)hexacosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-(octatriacontanoylamino)hexacosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-(octatriacontanoylamino)hexacosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is SRNYHIOPAIBLSW-NZZSSCPNSA-O. The full InChI is InChI=1S/C69H135N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-29-30-31-32-33-34-35-36-37-38-39-40-41-43-45-47-49-51-53-55-57-59-61-63-69(73)70-67(66-77-78(74,75)76-65-64-71(3,4)5)68(72)62-60-58-56-54-52-50-48-46-44-42-27-25-23-21-19-17-15-13-11-9-7-2/h44,46,52,54,60,62,67-68,72H,6-43,45,47-51,53,55-59,61,63-66H2,1-5H3,(H-,70,73,74,75)/p+1/b46-44+,54-52+,62-60+.

What are the key properties of 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-(octatriacontanoylamino)hexacosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-(octatriacontanoylamino)hexacosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 1120.83 g/mol, XLogP of 21.67, 64 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-(octatriacontanoylamino)hexacosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138264013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).