2-aminoethyl [2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-hydroxydocosyl] hydrogen phosphate

C46H83N2O6P — CID 165313179

About 2-aminoethyl [2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-hydroxydocosyl] hydrogen phosphate

2-aminoethyl [2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-hydroxydocosyl] hydrogen phosphate (PubChem CID 165313179) has the molecular formula C46H83N2O6P and a molecular weight of 791.15 g/mol. Its IUPAC name is 2-aminoethyl [2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-hydroxydocosyl] hydrogen phosphate.

Molecular Properties

• Compound Name: 2-aminoethyl [2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-hydroxydocosyl] hydrogen phosphate
• PubChem CID: 165313179
• Molecular Formula: C46H83N2O6P
• Molecular Weight: 791.15 g/mol
• Exact Mass: 790.60
• IUPAC Name: 2-aminoethyl [2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-hydroxydocosyl] hydrogen phosphate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NC(COP(=O)(O)OCCN)C(O)CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C46H83N2O6P/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/h5,7,11,13,17,19,22,24,28,30,34,36,44-45,49H,3-4,6,8-10,12,14-16,18,20-21,23,25-27,29,31-33,35,37-43,47H2,1-2H3,(H,48,50)(H,51,52)/b7-5-,13-11-,19-17-,24-22-,30-28-,36-34-
• InChIKey: VZYQMDSUZGMALH-ZVJYVBFZSA-N
• XLogP: 12.44
• TPSA: 131.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 40
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.15
LogP ≤ 5	12.44
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 [2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-hydroxydocosyl] hydrogen phosphate?

The IUPAC name of 2-aminoethyl [2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-hydroxydocosyl] hydrogen phosphate (CID 165313179) is 2-aminoethyl [2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-hydroxydocosyl] hydrogen phosphate.

What is the SMILES notation for 2-aminoethyl [2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-hydroxydocosyl] hydrogen phosphate?

The canonical SMILES for 2-aminoethyl [2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-hydroxydocosyl] hydrogen phosphate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NC(COP(=O)(O)OCCN)C(O)CCCCCCCCCCCCCCCCCCC.

What is the InChIKey of 2-aminoethyl [2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-hydroxydocosyl] hydrogen phosphate?

The InChIKey is VZYQMDSUZGMALH-ZVJYVBFZSA-N. The full InChI is InChI=1S/C46H83N2O6P/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/h5,7,11,13,17,19,22,24,28,30,34,36,44-45,49H,3-4,6,8-10,12,14-16,18,20-21,23,25-27,29,31-33,35,37-43,47H2,1-2H3,(H,48,50)(H,51,52)/b7-5-,13-11-,19-17-,24-22-,30-28-,36-34-.

What are the key properties of 2-aminoethyl [2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-hydroxydocosyl] hydrogen phosphate?

2-aminoethyl [2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-hydroxydocosyl] hydrogen phosphate has a molecular weight of 791.15 g/mol, XLogP of 12.44, 40 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-aminoethyl [2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-hydroxydocosyl] hydrogen phosphate is sourced from PubChem (CID 165313179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).