2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]henicosa-4,8-dienyl] hydrogen phosphate

C41H73N2O6P — CID 165274047

About 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]henicosa-4,8-dienyl] hydrogen phosphate

2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]henicosa-4,8-dienyl] hydrogen phosphate (PubChem CID 165274047) has the molecular formula C41H73N2O6P and a molecular weight of 721.02 g/mol. Its IUPAC name is 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]henicosa-4,8-dienyl] hydrogen phosphate.

Molecular Properties

• Compound Name: 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]henicosa-4,8-dienyl] hydrogen phosphate
• PubChem CID: 165274047
• Molecular Formula: C41H73N2O6P
• Molecular Weight: 721.02 g/mol
• Exact Mass: 720.52
• IUPAC Name: 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]henicosa-4,8-dienyl] hydrogen phosphate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)NC(COP(=O)(O)OCCN)C(O)/C=C/CC/C=C/CCCCCCCCCCCC
• InChI: InChI=1S/C41H73N2O6P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-40(44)39(38-49-50(46,47)48-37-36-42)43-41(45)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24-27,32,34,39-40,44H,3-5,7,9-11,13,15-17,19,21-23,28-31,33,35-38,42H2,1-2H3,(H,43,45)(H,46,47)/b8-6-,14-12-,20-18-,26-24+,27-25-,34-32+
• InChIKey: PHJXHSMJDPSANX-MSAPNFNDSA-N
• XLogP: 10.49
• TPSA: 131.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 35
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.02
LogP ≤ 5	10.49
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'}

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]henicosa-4,8-dienyl] hydrogen phosphate?

The IUPAC name of 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]henicosa-4,8-dienyl] hydrogen phosphate (CID 165274047) is 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]henicosa-4,8-dienyl] hydrogen phosphate.

What is the SMILES notation for 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]henicosa-4,8-dienyl] hydrogen phosphate?

The canonical SMILES for 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]henicosa-4,8-dienyl] hydrogen phosphate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)NC(COP(=O)(O)OCCN)C(O)/C=C/CC/C=C/CCCCCCCCCCCC.

What is the InChIKey of 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]henicosa-4,8-dienyl] hydrogen phosphate?

The InChIKey is PHJXHSMJDPSANX-MSAPNFNDSA-N. The full InChI is InChI=1S/C41H73N2O6P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-40(44)39(38-49-50(46,47)48-37-36-42)43-41(45)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24-27,32,34,39-40,44H,3-5,7,9-11,13,15-17,19,21-23,28-31,33,35-38,42H2,1-2H3,(H,43,45)(H,46,47)/b8-6-,14-12-,20-18-,26-24+,27-25-,34-32+.

What are the key properties of 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]henicosa-4,8-dienyl] hydrogen phosphate?

2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]henicosa-4,8-dienyl] hydrogen phosphate has a molecular weight of 721.02 g/mol, XLogP of 10.49, 35 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]henicosa-4,8-dienyl] hydrogen phosphate is sourced from PubChem (CID 165274047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).