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

C46H81N2O6P — CID 165196120

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

2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]hexacosa-4,8,12-trienyl] hydrogen phosphate (PubChem CID 165196120) has the molecular formula C46H81N2O6P and a molecular weight of 789.14 g/mol. Its IUPAC name is 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]hexacosa-4,8,12-trienyl] hydrogen phosphate.

Molecular Properties

• Compound Name: 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]hexacosa-4,8,12-trienyl] hydrogen phosphate
• PubChem CID: 165196120
• Molecular Formula: C46H81N2O6P
• Molecular Weight: 789.14 g/mol
• Exact Mass: 788.58
• IUPAC Name: 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]hexacosa-4,8,12-trienyl] 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/CC/C=C/CCCCCCCCCCCCC
• InChI: InChI=1S/C46H81N2O6P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-27-29-31-33-35-37-39-45(49)44(43-54-55(51,52)53-42-41-47)48-46(50)40-38-36-34-32-30-28-25-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,23-25,29-32,37,39,44-45,49H,3-5,7,9-11,13,15-17,19-22,26-28,33-36,38,40-43,47H2,1-2H3,(H,48,50)(H,51,52)/b8-6-,14-12-,24-23+,25-18-,31-29+,32-30-,39-37+
• InChIKey: CJQFWWWJBWICJQ-WCDDQUIESA-N
• XLogP: 12.22
• TPSA: 131.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 39
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.14
LogP ≤ 5	12.22
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,12E)-3-hydroxy-2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]hexacosa-4,8,12-trienyl] hydrogen phosphate?

The IUPAC name of 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]hexacosa-4,8,12-trienyl] hydrogen phosphate (CID 165196120) is 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]hexacosa-4,8,12-trienyl] hydrogen phosphate.

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

The canonical SMILES for 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]hexacosa-4,8,12-trienyl] 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/CC/C=C/CCCCCCCCCCCCC.

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

The InChIKey is CJQFWWWJBWICJQ-WCDDQUIESA-N. The full InChI is InChI=1S/C46H81N2O6P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-27-29-31-33-35-37-39-45(49)44(43-54-55(51,52)53-42-41-47)48-46(50)40-38-36-34-32-30-28-25-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,23-25,29-32,37,39,44-45,49H,3-5,7,9-11,13,15-17,19-22,26-28,33-36,38,40-43,47H2,1-2H3,(H,48,50)(H,51,52)/b8-6-,14-12-,24-23+,25-18-,31-29+,32-30-,39-37+.

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

2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]hexacosa-4,8,12-trienyl] hydrogen phosphate has a molecular weight of 789.14 g/mol, XLogP of 12.22, 39 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]hexacosa-4,8,12-trienyl] hydrogen phosphate is sourced from PubChem (CID 165196120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).