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

C58H114N2O6P+ — CID 138195148

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

2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-(octacosanoylamino)pentacosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 138195148) has the molecular formula C58H114N2O6P+ and a molecular weight of 966.53 g/mol. Its IUPAC name is 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-(octacosanoylamino)pentacosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-(octacosanoylamino)pentacosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 138195148
• Molecular Formula: C58H114N2O6P+
• Molecular Weight: 966.53 g/mol
• Exact Mass: 965.84
• IUPAC Name: 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-(octacosanoylamino)pentacosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C58H113N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-29-30-31-32-34-36-38-40-42-44-46-48-50-52-58(62)59-56(55-66-67(63,64)65-54-53-60(3,4)5)57(61)51-49-47-45-43-41-39-37-35-33-27-25-23-21-19-17-15-13-11-9-7-2/h33,35,41,43,49,51,56-57,61H,6-32,34,36-40,42,44-48,50,52-55H2,1-5H3,(H-,59,62,63,64)/p+1/b35-33+,43-41+,51-49+
• InChIKey: KMIJZAMYIYYNJP-QONBRCNHSA-O
• XLogP: 17.37
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 53
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	966.53
LogP ≤ 5	17.37
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-(octacosanoylamino)pentacosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-(octacosanoylamino)pentacosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium (CID 138195148) is 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-(octacosanoylamino)pentacosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium.

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

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

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

The InChIKey is KMIJZAMYIYYNJP-QONBRCNHSA-O. The full InChI is InChI=1S/C58H113N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-29-30-31-32-34-36-38-40-42-44-46-48-50-52-58(62)59-56(55-66-67(63,64)65-54-53-60(3,4)5)57(61)51-49-47-45-43-41-39-37-35-33-27-25-23-21-19-17-15-13-11-9-7-2/h33,35,41,43,49,51,56-57,61H,6-32,34,36-40,42,44-48,50,52-55H2,1-5H3,(H-,59,62,63,64)/p+1/b35-33+,43-41+,51-49+.

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

2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-(octacosanoylamino)pentacosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 966.53 g/mol, XLogP of 17.37, 53 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-(octacosanoylamino)pentacosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138195148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).