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

C36H63N2O6P — CID 165274709

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

2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]hexadeca-4,8-dienyl] hydrogen phosphate (PubChem CID 165274709) has the molecular formula C36H63N2O6P and a molecular weight of 650.88 g/mol. Its IUPAC name is 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]hexadeca-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]hexadeca-4,8-dienyl] hydrogen phosphate
• PubChem CID: 165274709
• Molecular Formula: C36H63N2O6P
• Molecular Weight: 650.88 g/mol
• Exact Mass: 650.44
• IUPAC Name: 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]hexadeca-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/CCCCCCC
• InChI: InChI=1S/C36H63N2O6P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-36(40)38-34(33-44-45(41,42)43-32-31-37)35(39)29-27-25-23-21-19-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-22,27,29,34-35,39H,3-4,6,8-10,12,14-15,18,23-26,28,30-33,37H2,1-2H3,(H,38,40)(H,41,42)/b7-5-,13-11-,17-16-,21-19+,22-20-,29-27+
• InChIKey: PKCDAXHWZCYOCS-IAGFXJIGSA-N
• XLogP: 8.54
• TPSA: 131.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 30
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.88
LogP ≤ 5	8.54
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]hexadeca-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]hexadeca-4,8-dienyl] hydrogen phosphate (CID 165274709) is 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]hexadeca-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]hexadeca-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]hexadeca-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/CCCCCCC.

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

The InChIKey is PKCDAXHWZCYOCS-IAGFXJIGSA-N. The full InChI is InChI=1S/C36H63N2O6P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-36(40)38-34(33-44-45(41,42)43-32-31-37)35(39)29-27-25-23-21-19-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-22,27,29,34-35,39H,3-4,6,8-10,12,14-15,18,23-26,28,30-33,37H2,1-2H3,(H,38,40)(H,41,42)/b7-5-,13-11-,17-16-,21-19+,22-20-,29-27+.

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

2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]hexadeca-4,8-dienyl] hydrogen phosphate has a molecular weight of 650.88 g/mol, XLogP of 8.54, 30 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]hexadeca-4,8-dienyl] hydrogen phosphate is sourced from PubChem (CID 165274709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).