2-aminoethyl [(4E,8E)-2-[[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]amino]-3-hydroxydocosa-4,8-dienyl] hydrogen phosphate

C46H85N2O6P — CID 165195422

About 2-aminoethyl [(4E,8E)-2-[[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]amino]-3-hydroxydocosa-4,8-dienyl] hydrogen phosphate

2-aminoethyl [(4E,8E)-2-[[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]amino]-3-hydroxydocosa-4,8-dienyl] hydrogen phosphate (PubChem CID 165195422) has the molecular formula C46H85N2O6P and a molecular weight of 793.17 g/mol. Its IUPAC name is 2-aminoethyl [(4E,8E)-2-[[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]amino]-3-hydroxydocosa-4,8-dienyl] hydrogen phosphate.

Molecular Properties

• Compound Name: 2-aminoethyl [(4E,8E)-2-[[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]amino]-3-hydroxydocosa-4,8-dienyl] hydrogen phosphate
• PubChem CID: 165195422
• Molecular Formula: C46H85N2O6P
• Molecular Weight: 793.17 g/mol
• Exact Mass: 792.61
• IUPAC Name: 2-aminoethyl [(4E,8E)-2-[[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]amino]-3-hydroxydocosa-4,8-dienyl] hydrogen phosphate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)/C=C/CC/C=C/CCCCCCCCCCCCC
• InChI: InChI=1S/C46H85N2O6P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-46(50)48-44(43-54-55(51,52)53-42-41-47)45(49)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,29,31,37,39,44-45,49H,3-10,12,14-16,18,20-21,23,25-28,30,32-36,38,40-43,47H2,1-2H3,(H,48,50)(H,51,52)/b13-11-,19-17-,24-22-,31-29+,39-37+
• InChIKey: CGUPVBTZUFTOAT-MAPZEKMJSA-N
• XLogP: 12.67
• TPSA: 131.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 41
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.17
LogP ≤ 5	12.67
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)-2-[[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]amino]-3-hydroxydocosa-4,8-dienyl] hydrogen phosphate?

The IUPAC name of 2-aminoethyl [(4E,8E)-2-[[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]amino]-3-hydroxydocosa-4,8-dienyl] hydrogen phosphate (CID 165195422) is 2-aminoethyl [(4E,8E)-2-[[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]amino]-3-hydroxydocosa-4,8-dienyl] hydrogen phosphate.

What is the SMILES notation for 2-aminoethyl [(4E,8E)-2-[[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]amino]-3-hydroxydocosa-4,8-dienyl] hydrogen phosphate?

The canonical SMILES for 2-aminoethyl [(4E,8E)-2-[[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]amino]-3-hydroxydocosa-4,8-dienyl] hydrogen phosphate is CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)/C=C/CC/C=C/CCCCCCCCCCCCC.

What is the InChIKey of 2-aminoethyl [(4E,8E)-2-[[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]amino]-3-hydroxydocosa-4,8-dienyl] hydrogen phosphate?

The InChIKey is CGUPVBTZUFTOAT-MAPZEKMJSA-N. The full InChI is InChI=1S/C46H85N2O6P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-46(50)48-44(43-54-55(51,52)53-42-41-47)45(49)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,29,31,37,39,44-45,49H,3-10,12,14-16,18,20-21,23,25-28,30,32-36,38,40-43,47H2,1-2H3,(H,48,50)(H,51,52)/b13-11-,19-17-,24-22-,31-29+,39-37+.

What are the key properties of 2-aminoethyl [(4E,8E)-2-[[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]amino]-3-hydroxydocosa-4,8-dienyl] hydrogen phosphate?

2-aminoethyl [(4E,8E)-2-[[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]amino]-3-hydroxydocosa-4,8-dienyl] hydrogen phosphate has a molecular weight of 793.17 g/mol, XLogP of 12.67, 41 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-aminoethyl [(4E,8E)-2-[[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]amino]-3-hydroxydocosa-4,8-dienyl] hydrogen phosphate is sourced from PubChem (CID 165195422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).