2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(Z)-3-hydroxyoctadec-11-enoyl]amino]docosa-4,8-dienyl] hydrogen phosphate

C42H81N2O7P — CID 165279660

About 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(Z)-3-hydroxyoctadec-11-enoyl]amino]docosa-4,8-dienyl] hydrogen phosphate

2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(Z)-3-hydroxyoctadec-11-enoyl]amino]docosa-4,8-dienyl] hydrogen phosphate (PubChem CID 165279660) has the molecular formula C42H81N2O7P and a molecular weight of 757.09 g/mol. Its IUPAC name is 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(Z)-3-hydroxyoctadec-11-enoyl]amino]docosa-4,8-dienyl] hydrogen phosphate.

Molecular Properties

• Compound Name: 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(Z)-3-hydroxyoctadec-11-enoyl]amino]docosa-4,8-dienyl] hydrogen phosphate
• PubChem CID: 165279660
• Molecular Formula: C42H81N2O7P
• Molecular Weight: 757.09 g/mol
• Exact Mass: 756.58
• IUPAC Name: 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(Z)-3-hydroxyoctadec-11-enoyl]amino]docosa-4,8-dienyl] hydrogen phosphate
• SMILES: CCCCCC/C=C\CCCCCCCC(O)CC(=O)NC(COP(=O)(O)OCCN)C(O)/C=C/CC/C=C/CCCCCCCCCCCCC
• InChI: InChI=1S/C42H81N2O7P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(46)40(38-51-52(48,49)50-36-35-43)44-42(47)37-39(45)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h14,16,24,26,32,34,39-41,45-46H,3-13,15,17-23,25,27-31,33,35-38,43H2,1-2H3,(H,44,47)(H,48,49)/b16-14-,26-24+,34-32+
• InChIKey: QDTSZBPMGAXOMW-JHJGHHCFSA-N
• XLogP: 10.53
• TPSA: 151.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 39
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.09
LogP ≤ 5	10.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(Z)-3-hydroxyoctadec-11-enoyl]amino]docosa-4,8-dienyl] hydrogen phosphate?

The IUPAC name of 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(Z)-3-hydroxyoctadec-11-enoyl]amino]docosa-4,8-dienyl] hydrogen phosphate (CID 165279660) is 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(Z)-3-hydroxyoctadec-11-enoyl]amino]docosa-4,8-dienyl] hydrogen phosphate.

What is the SMILES notation for 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(Z)-3-hydroxyoctadec-11-enoyl]amino]docosa-4,8-dienyl] hydrogen phosphate?

The canonical SMILES for 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(Z)-3-hydroxyoctadec-11-enoyl]amino]docosa-4,8-dienyl] hydrogen phosphate is CCCCCC/C=C\CCCCCCCC(O)CC(=O)NC(COP(=O)(O)OCCN)C(O)/C=C/CC/C=C/CCCCCCCCCCCCC.

What is the InChIKey of 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(Z)-3-hydroxyoctadec-11-enoyl]amino]docosa-4,8-dienyl] hydrogen phosphate?

The InChIKey is QDTSZBPMGAXOMW-JHJGHHCFSA-N. The full InChI is InChI=1S/C42H81N2O7P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(46)40(38-51-52(48,49)50-36-35-43)44-42(47)37-39(45)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h14,16,24,26,32,34,39-41,45-46H,3-13,15,17-23,25,27-31,33,35-38,43H2,1-2H3,(H,44,47)(H,48,49)/b16-14-,26-24+,34-32+.

What are the key properties of 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(Z)-3-hydroxyoctadec-11-enoyl]amino]docosa-4,8-dienyl] hydrogen phosphate?

2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(Z)-3-hydroxyoctadec-11-enoyl]amino]docosa-4,8-dienyl] hydrogen phosphate has a molecular weight of 757.09 g/mol, XLogP of 10.53, 39 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(Z)-3-hydroxyoctadec-11-enoyl]amino]docosa-4,8-dienyl] hydrogen phosphate is sourced from PubChem (CID 165279660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).