2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]amino]hexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium

C41H76N2O7P+ — CID 156997860

About 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]amino]hexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]amino]hexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 156997860) has the molecular formula C41H76N2O7P+ and a molecular weight of 740.04 g/mol. Its IUPAC name is 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]amino]hexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]amino]hexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 156997860
• Molecular Formula: C41H76N2O7P+
• Molecular Weight: 740.04 g/mol
• Exact Mass: 739.54
• IUPAC Name: 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]amino]hexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCC[C@H](C)O
• InChI: InChI=1S/C41H75N2O7P/c1-6-7-8-9-10-11-17-21-24-27-30-33-40(45)39(37-50-51(47,48)49-36-35-43(3,4)5)42-41(46)34-31-28-25-22-19-16-14-12-13-15-18-20-23-26-29-32-38(2)44/h13-16,20,22-23,25,30,33,38-40,44-45H,6-12,17-19,21,24,26-29,31-32,34-37H2,1-5H3,(H-,42,46,47,48)/p+1/b15-13-,16-14-,23-20-,25-22-,33-30+/t38-,39-,40+/m0/s1
• InChIKey: NHUBMQMENZCDJJ-SMCVGSEDSA-O
• XLogP: 9.27
• TPSA: 125.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 34
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.04
LogP ≤ 5	9.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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-[(E,2S,3R)-3-hydroxy-2-[[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]amino]hexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]amino]hexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium (CID 156997860) is 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]amino]hexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]amino]hexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]amino]hexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCC[C@H](C)O.

What is the InChIKey of 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]amino]hexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is NHUBMQMENZCDJJ-SMCVGSEDSA-O. The full InChI is InChI=1S/C41H75N2O7P/c1-6-7-8-9-10-11-17-21-24-27-30-33-40(45)39(37-50-51(47,48)49-36-35-43(3,4)5)42-41(46)34-31-28-25-22-19-16-14-12-13-15-18-20-23-26-29-32-38(2)44/h13-16,20,22-23,25,30,33,38-40,44-45H,6-12,17-19,21,24,26-29,31-32,34-37H2,1-5H3,(H-,42,46,47,48)/p+1/b15-13-,16-14-,23-20-,25-22-,33-30+/t38-,39-,40+/m0/s1.

What are the key properties of 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]amino]hexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]amino]hexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 740.04 g/mol, XLogP of 9.27, 34 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]amino]hexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 156997860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).