2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(Z)-pentacos-11-enoyl]amino]octacosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium

C58H112N2O6P+ — CID 138116703

About 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(Z)-pentacos-11-enoyl]amino]octacosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(Z)-pentacos-11-enoyl]amino]octacosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 138116703) has the molecular formula C58H112N2O6P+ and a molecular weight of 964.52 g/mol. Its IUPAC name is 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(Z)-pentacos-11-enoyl]amino]octacosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(Z)-pentacos-11-enoyl]amino]octacosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 138116703
• Molecular Formula: C58H112N2O6P+
• Molecular Weight: 964.52 g/mol
• Exact Mass: 963.83
• IUPAC Name: 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(Z)-pentacos-11-enoyl]amino]octacosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCCCCCCCC/C=C\CCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)/C=C/CC/C=C/CC/C=C/CCCCCCCCCCCCCCC
• InChI: InChI=1S/C58H111N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-31-33-35-37-39-41-43-45-47-49-51-57(61)56(55-66-67(63,64)65-54-53-60(3,4)5)59-58(62)52-50-48-46-44-42-40-38-36-34-32-29-27-25-23-21-19-17-15-13-11-9-7-2/h32-35,41,43,49,51,56-57,61H,6-31,36-40,42,44-48,50,52-55H2,1-5H3,(H-,59,62,63,64)/p+1/b34-32-,35-33+,43-41+,51-49+
• InChIKey: ACTXJHFIDJGTGR-PPTMSHPOSA-O
• XLogP: 17.15
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 52
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	964.52
LogP ≤ 5	17.15
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-[[(Z)-pentacos-11-enoyl]amino]octacosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(Z)-pentacos-11-enoyl]amino]octacosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium (CID 138116703) is 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(Z)-pentacos-11-enoyl]amino]octacosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(Z)-pentacos-11-enoyl]amino]octacosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(Z)-pentacos-11-enoyl]amino]octacosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCC/C=C\CCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)/C=C/CC/C=C/CC/C=C/CCCCCCCCCCCCCCC.

What is the InChIKey of 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(Z)-pentacos-11-enoyl]amino]octacosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is ACTXJHFIDJGTGR-PPTMSHPOSA-O. The full InChI is InChI=1S/C58H111N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-31-33-35-37-39-41-43-45-47-49-51-57(61)56(55-66-67(63,64)65-54-53-60(3,4)5)59-58(62)52-50-48-46-44-42-40-38-36-34-32-29-27-25-23-21-19-17-15-13-11-9-7-2/h32-35,41,43,49,51,56-57,61H,6-31,36-40,42,44-48,50,52-55H2,1-5H3,(H-,59,62,63,64)/p+1/b34-32-,35-33+,43-41+,51-49+.

What are the key properties of 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(Z)-pentacos-11-enoyl]amino]octacosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(Z)-pentacos-11-enoyl]amino]octacosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 964.52 g/mol, XLogP of 17.15, 52 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-[[(Z)-pentacos-11-enoyl]amino]octacosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138116703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).