2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(15Z,18Z)-triaconta-15,18-dienoyl]amino]hexadeca-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium

C51H96N2O6P+ — CID 138224486

About 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(15Z,18Z)-triaconta-15,18-dienoyl]amino]hexadeca-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(15Z,18Z)-triaconta-15,18-dienoyl]amino]hexadeca-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 138224486) has the molecular formula C51H96N2O6P+ and a molecular weight of 864.31 g/mol. Its IUPAC name is 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(15Z,18Z)-triaconta-15,18-dienoyl]amino]hexadeca-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(15Z,18Z)-triaconta-15,18-dienoyl]amino]hexadeca-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 138224486
• Molecular Formula: C51H96N2O6P+
• Molecular Weight: 864.31 g/mol
• Exact Mass: 863.70
• IUPAC Name: 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(15Z,18Z)-triaconta-15,18-dienoyl]amino]hexadeca-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCC/C=C/CC/C=C/CC/C=C/C(O)C(COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCC
• InChI: InChI=1S/C51H95N2O6P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-35-37-39-41-43-45-51(55)52-49(48-59-60(56,57)58-47-46-53(3,4)5)50(54)44-42-40-38-36-34-17-15-13-11-9-7-2/h11,13,22-23,25-26,34,36,42,44,49-50,54H,6-10,12,14-21,24,27-33,35,37-41,43,45-48H2,1-5H3,(H-,52,55,56,57)/p+1/b13-11+,23-22-,26-25-,36-34+,44-42+
• InChIKey: NZPZJPQZMQTNGY-FAFZESJDSA-O
• XLogP: 14.20
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 44
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	864.31
LogP ≤ 5	14.20
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-[[(15Z,18Z)-triaconta-15,18-dienoyl]amino]hexadeca-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(15Z,18Z)-triaconta-15,18-dienoyl]amino]hexadeca-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium (CID 138224486) is 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(15Z,18Z)-triaconta-15,18-dienoyl]amino]hexadeca-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(15Z,18Z)-triaconta-15,18-dienoyl]amino]hexadeca-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(15Z,18Z)-triaconta-15,18-dienoyl]amino]hexadeca-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium is CCC/C=C/CC/C=C/CC/C=C/C(O)C(COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCC.

What is the InChIKey of 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(15Z,18Z)-triaconta-15,18-dienoyl]amino]hexadeca-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is NZPZJPQZMQTNGY-FAFZESJDSA-O. The full InChI is InChI=1S/C51H95N2O6P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-35-37-39-41-43-45-51(55)52-49(48-59-60(56,57)58-47-46-53(3,4)5)50(54)44-42-40-38-36-34-17-15-13-11-9-7-2/h11,13,22-23,25-26,34,36,42,44,49-50,54H,6-10,12,14-21,24,27-33,35,37-41,43,45-48H2,1-5H3,(H-,52,55,56,57)/p+1/b13-11+,23-22-,26-25-,36-34+,44-42+.

What are the key properties of 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(15Z,18Z)-triaconta-15,18-dienoyl]amino]hexadeca-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(15Z,18Z)-triaconta-15,18-dienoyl]amino]hexadeca-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 864.31 g/mol, XLogP of 14.20, 44 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-[[(15Z,18Z)-triaconta-15,18-dienoyl]amino]hexadeca-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138224486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).