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

C50H94N2O6P+ — CID 138264053

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

2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(15Z,18Z)-triaconta-15,18-dienoyl]amino]pentadeca-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 138264053) has the molecular formula C50H94N2O6P+ and a molecular weight of 850.28 g/mol. Its IUPAC name is 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(15Z,18Z)-triaconta-15,18-dienoyl]amino]pentadeca-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]pentadeca-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 138264053
• Molecular Formula: C50H94N2O6P+
• Molecular Weight: 850.28 g/mol
• Exact Mass: 849.68
• IUPAC Name: 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(15Z,18Z)-triaconta-15,18-dienoyl]amino]pentadeca-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/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/C50H93N2O6P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-36-38-40-42-44-50(54)51-48(47-58-59(55,56)57-46-45-52(3,4)5)49(53)43-41-39-37-35-17-15-13-11-9-7-2/h9,11,17,22-23,25-26,35,41,43,48-49,53H,6-8,10,12-16,18-21,24,27-34,36-40,42,44-47H2,1-5H3,(H-,51,54,55,56)/p+1/b11-9+,23-22-,26-25-,35-17+,43-41+
• InChIKey: SRRMFTNLEZLQJF-TXNNFKFOSA-O
• XLogP: 13.81
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 43
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.28
LogP ≤ 5	13.81
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]pentadeca-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]pentadeca-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium (CID 138264053) is 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(15Z,18Z)-triaconta-15,18-dienoyl]amino]pentadeca-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]pentadeca-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]pentadeca-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium is CC/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]pentadeca-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is SRRMFTNLEZLQJF-TXNNFKFOSA-O. The full InChI is InChI=1S/C50H93N2O6P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-36-38-40-42-44-50(54)51-48(47-58-59(55,56)57-46-45-52(3,4)5)49(53)43-41-39-37-35-17-15-13-11-9-7-2/h9,11,17,22-23,25-26,35,41,43,48-49,53H,6-8,10,12-16,18-21,24,27-34,36-40,42,44-47H2,1-5H3,(H-,51,54,55,56)/p+1/b11-9+,23-22-,26-25-,35-17+,43-41+.

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

2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(15Z,18Z)-triaconta-15,18-dienoyl]amino]pentadeca-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 850.28 g/mol, XLogP of 13.81, 43 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]pentadeca-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138264053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).