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

C51H93N2O6P — CID 165247317

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

2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]amino]pentacosa-4,8-dienyl] hydrogen phosphate (PubChem CID 165247317) has the molecular formula C51H93N2O6P and a molecular weight of 861.29 g/mol. Its IUPAC name is 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]amino]pentacosa-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]pentacosa-4,8-dienyl] hydrogen phosphate
• PubChem CID: 165247317
• Molecular Formula: C51H93N2O6P
• Molecular Weight: 861.29 g/mol
• Exact Mass: 860.68
• IUPAC Name: 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]amino]pentacosa-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/CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C51H93N2O6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-51(55)53-49(48-59-60(56,57)58-47-46-52)50(54)44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,34,36,42,44,49-50,54H,3-4,6,8-10,12,14-16,18,20-22,24,26-33,35,37-41,43,45-48,52H2,1-2H3,(H,53,55)(H,56,57)/b7-5-,13-11-,19-17-,25-23-,36-34+,44-42+
• InChIKey: LFBCLGWISZOSFD-BUGCLKCCSA-N
• XLogP: 14.39
• TPSA: 131.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 45
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.29
LogP ≤ 5	14.39
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]pentacosa-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]pentacosa-4,8-dienyl] hydrogen phosphate (CID 165247317) is 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]amino]pentacosa-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]pentacosa-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]pentacosa-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/CCCCCCCCCCCCCCCC.

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

The InChIKey is LFBCLGWISZOSFD-BUGCLKCCSA-N. The full InChI is InChI=1S/C51H93N2O6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-51(55)53-49(48-59-60(56,57)58-47-46-52)50(54)44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,34,36,42,44,49-50,54H,3-4,6,8-10,12,14-16,18,20-22,24,26-33,35,37-41,43,45-48,52H2,1-2H3,(H,53,55)(H,56,57)/b7-5-,13-11-,19-17-,25-23-,36-34+,44-42+.

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

2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]amino]pentacosa-4,8-dienyl] hydrogen phosphate has a molecular weight of 861.29 g/mol, XLogP of 14.39, 45 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]pentacosa-4,8-dienyl] hydrogen phosphate is sourced from PubChem (CID 165247317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).