2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(21Z,24Z)-tetraconta-21,24-dienoyl]amino]octadeca-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium

C63H120N2O6P+ — CID 138143299

About 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(21Z,24Z)-tetraconta-21,24-dienoyl]amino]octadeca-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(21Z,24Z)-tetraconta-21,24-dienoyl]amino]octadeca-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 138143299) has the molecular formula C63H120N2O6P+ and a molecular weight of 1032.63 g/mol. Its IUPAC name is 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(21Z,24Z)-tetraconta-21,24-dienoyl]amino]octadeca-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(21Z,24Z)-tetraconta-21,24-dienoyl]amino]octadeca-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 138143299
• Molecular Formula: C63H120N2O6P+
• Molecular Weight: 1032.63 g/mol
• Exact Mass: 1031.89
• IUPAC Name: 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(21Z,24Z)-tetraconta-21,24-dienoyl]amino]octadeca-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCC/C=C/CC/C=C/CC/C=C/C(O)C(COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCC
• InChI: InChI=1S/C63H119N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-45-47-49-51-53-55-57-63(67)64-61(60-71-72(68,69)70-59-58-65(3,4)5)62(66)56-54-52-50-48-46-44-19-17-15-13-11-9-7-2/h15,17,27-28,30-31,46,48,54,56,61-62,66H,6-14,16,18-26,29,32-45,47,49-53,55,57-60H2,1-5H3,(H-,64,67,68,69)/p+1/b17-15+,28-27-,31-30-,48-46+,56-54+
• InChIKey: DHDDDJXZDDJOEX-AYEPHRIHSA-O
• XLogP: 18.88
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 56
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1032.63
LogP ≤ 5	18.88
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-[[(21Z,24Z)-tetraconta-21,24-dienoyl]amino]octadeca-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(21Z,24Z)-tetraconta-21,24-dienoyl]amino]octadeca-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium (CID 138143299) is 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(21Z,24Z)-tetraconta-21,24-dienoyl]amino]octadeca-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(21Z,24Z)-tetraconta-21,24-dienoyl]amino]octadeca-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(21Z,24Z)-tetraconta-21,24-dienoyl]amino]octadeca-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCC/C=C/CC/C=C/CC/C=C/C(O)C(COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCC.

What is the InChIKey of 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(21Z,24Z)-tetraconta-21,24-dienoyl]amino]octadeca-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is DHDDDJXZDDJOEX-AYEPHRIHSA-O. The full InChI is InChI=1S/C63H119N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-45-47-49-51-53-55-57-63(67)64-61(60-71-72(68,69)70-59-58-65(3,4)5)62(66)56-54-52-50-48-46-44-19-17-15-13-11-9-7-2/h15,17,27-28,30-31,46,48,54,56,61-62,66H,6-14,16,18-26,29,32-45,47,49-53,55,57-60H2,1-5H3,(H-,64,67,68,69)/p+1/b17-15+,28-27-,31-30-,48-46+,56-54+.

What are the key properties of 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(21Z,24Z)-tetraconta-21,24-dienoyl]amino]octadeca-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(21Z,24Z)-tetraconta-21,24-dienoyl]amino]octadeca-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 1032.63 g/mol, XLogP of 18.88, 56 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-[[(21Z,24Z)-tetraconta-21,24-dienoyl]amino]octadeca-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138143299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).