2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]pentacosa-4,8-dienyl] hydrogen phosphate

C47H89N2O6P — CID 165230106

About 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]pentacosa-4,8-dienyl] hydrogen phosphate

2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]pentacosa-4,8-dienyl] hydrogen phosphate (PubChem CID 165230106) has the molecular formula C47H89N2O6P and a molecular weight of 809.21 g/mol. Its IUPAC name is 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]pentacosa-4,8-dienyl] hydrogen phosphate.

Molecular Properties

• Compound Name: 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]pentacosa-4,8-dienyl] hydrogen phosphate
• PubChem CID: 165230106
• Molecular Formula: C47H89N2O6P
• Molecular Weight: 809.21 g/mol
• Exact Mass: 808.65
• IUPAC Name: 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]pentacosa-4,8-dienyl] hydrogen phosphate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)/C=C/CC/C=C/CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C47H89N2O6P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-26-28-30-32-34-36-38-40-46(50)45(44-55-56(52,53)54-43-42-48)49-47(51)41-39-37-35-33-31-29-27-24-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,30,32,38,40,45-46,50H,3-11,13,15-17,19,21-29,31,33-37,39,41-44,48H2,1-2H3,(H,49,51)(H,52,53)/b14-12-,20-18-,32-30+,40-38+
• InChIKey: IOYHRLIENRFZQK-CQTLIISASA-N
• XLogP: 13.28
• TPSA: 131.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 43
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.21
LogP ≤ 5	13.28
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-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]pentacosa-4,8-dienyl] hydrogen phosphate?

The IUPAC name of 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]pentacosa-4,8-dienyl] hydrogen phosphate (CID 165230106) is 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]pentacosa-4,8-dienyl] hydrogen phosphate.

What is the SMILES notation for 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]pentacosa-4,8-dienyl] hydrogen phosphate?

The canonical SMILES for 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]pentacosa-4,8-dienyl] hydrogen phosphate is CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)/C=C/CC/C=C/CCCCCCCCCCCCCCCC.

What is the InChIKey of 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]pentacosa-4,8-dienyl] hydrogen phosphate?

The InChIKey is IOYHRLIENRFZQK-CQTLIISASA-N. The full InChI is InChI=1S/C47H89N2O6P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-26-28-30-32-34-36-38-40-46(50)45(44-55-56(52,53)54-43-42-48)49-47(51)41-39-37-35-33-31-29-27-24-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,30,32,38,40,45-46,50H,3-11,13,15-17,19,21-29,31,33-37,39,41-44,48H2,1-2H3,(H,49,51)(H,52,53)/b14-12-,20-18-,32-30+,40-38+.

What are the key properties of 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]pentacosa-4,8-dienyl] hydrogen phosphate?

2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]pentacosa-4,8-dienyl] hydrogen phosphate has a molecular weight of 809.21 g/mol, XLogP of 13.28, 43 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-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]pentacosa-4,8-dienyl] hydrogen phosphate is sourced from PubChem (CID 165230106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).