2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]amino]nonadeca-4,8-dienyl] hydrogen phosphate

C45H81N2O6P — CID 165326766

About 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]amino]nonadeca-4,8-dienyl] hydrogen phosphate

2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]amino]nonadeca-4,8-dienyl] hydrogen phosphate (PubChem CID 165326766) has the molecular formula C45H81N2O6P and a molecular weight of 777.12 g/mol. Its IUPAC name is 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]amino]nonadeca-4,8-dienyl] hydrogen phosphate.

Molecular Properties

• Compound Name: 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]amino]nonadeca-4,8-dienyl] hydrogen phosphate
• PubChem CID: 165326766
• Molecular Formula: C45H81N2O6P
• Molecular Weight: 777.12 g/mol
• Exact Mass: 776.58
• IUPAC Name: 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]amino]nonadeca-4,8-dienyl] hydrogen phosphate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)/C=C/CC/C=C/CCCCCCCCCC
• InChI: InChI=1S/C45H81N2O6P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-45(49)47-43(42-53-54(50,51)52-41-40-46)44(48)38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,28,30,36,38,43-44,48H,3-4,6,8-10,12,14-16,18,20,23-27,29,31-35,37,39-42,46H2,1-2H3,(H,47,49)(H,50,51)/b7-5-,13-11-,19-17-,22-21-,30-28+,38-36+
• InChIKey: YCCXDUDVXPHFSO-SPIUQQAXSA-N
• XLogP: 12.05
• TPSA: 131.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 39
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.12
LogP ≤ 5	12.05
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-[[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]amino]nonadeca-4,8-dienyl] hydrogen phosphate?

The IUPAC name of 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]amino]nonadeca-4,8-dienyl] hydrogen phosphate (CID 165326766) is 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]amino]nonadeca-4,8-dienyl] hydrogen phosphate.

What is the SMILES notation for 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]amino]nonadeca-4,8-dienyl] hydrogen phosphate?

The canonical SMILES for 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]amino]nonadeca-4,8-dienyl] hydrogen phosphate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)/C=C/CC/C=C/CCCCCCCCCC.

What is the InChIKey of 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]amino]nonadeca-4,8-dienyl] hydrogen phosphate?

The InChIKey is YCCXDUDVXPHFSO-SPIUQQAXSA-N. The full InChI is InChI=1S/C45H81N2O6P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-45(49)47-43(42-53-54(50,51)52-41-40-46)44(48)38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,28,30,36,38,43-44,48H,3-4,6,8-10,12,14-16,18,20,23-27,29,31-35,37,39-42,46H2,1-2H3,(H,47,49)(H,50,51)/b7-5-,13-11-,19-17-,22-21-,30-28+,38-36+.

What are the key properties of 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]amino]nonadeca-4,8-dienyl] hydrogen phosphate?

2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]amino]nonadeca-4,8-dienyl] hydrogen phosphate has a molecular weight of 777.12 g/mol, XLogP of 12.05, 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)-3-hydroxy-2-[[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]amino]nonadeca-4,8-dienyl] hydrogen phosphate is sourced from PubChem (CID 165326766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).