2-aminoethyl [(4E,8E)-2-[[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]amino]-3-hydroxypentacosa-4,8-dienyl] hydrogen phosphate

C53H99N2O6P — CID 165256348

About 2-aminoethyl [(4E,8E)-2-[[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]amino]-3-hydroxypentacosa-4,8-dienyl] hydrogen phosphate

2-aminoethyl [(4E,8E)-2-[[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]amino]-3-hydroxypentacosa-4,8-dienyl] hydrogen phosphate (PubChem CID 165256348) has the molecular formula C53H99N2O6P and a molecular weight of 891.36 g/mol. Its IUPAC name is 2-aminoethyl [(4E,8E)-2-[[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]amino]-3-hydroxypentacosa-4,8-dienyl] hydrogen phosphate.

Molecular Properties

• Compound Name: 2-aminoethyl [(4E,8E)-2-[[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]amino]-3-hydroxypentacosa-4,8-dienyl] hydrogen phosphate
• PubChem CID: 165256348
• Molecular Formula: C53H99N2O6P
• Molecular Weight: 891.36 g/mol
• Exact Mass: 890.72
• IUPAC Name: 2-aminoethyl [(4E,8E)-2-[[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]amino]-3-hydroxypentacosa-4,8-dienyl] hydrogen phosphate
• SMILES: CCCCCCC/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/C53H99N2O6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-29-31-33-35-37-39-41-43-45-47-53(57)55-51(50-61-62(58,59)60-49-48-54)52(56)46-44-42-40-38-36-34-32-30-28-24-22-20-18-16-14-12-10-8-6-4-2/h15,17,21,23,26-27,36,38,44,46,51-52,56H,3-14,16,18-20,22,24-25,28-35,37,39-43,45,47-50,54H2,1-2H3,(H,55,57)(H,58,59)/b17-15-,23-21-,27-26-,38-36+,46-44+
• InChIKey: MOUJIXDPYSYRLN-MRPGFDTGSA-N
• XLogP: 15.40
• TPSA: 131.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 48
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.36
LogP ≤ 5	15.40
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-[[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]amino]-3-hydroxypentacosa-4,8-dienyl] hydrogen phosphate?

The IUPAC name of 2-aminoethyl [(4E,8E)-2-[[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]amino]-3-hydroxypentacosa-4,8-dienyl] hydrogen phosphate (CID 165256348) is 2-aminoethyl [(4E,8E)-2-[[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]amino]-3-hydroxypentacosa-4,8-dienyl] hydrogen phosphate.

What is the SMILES notation for 2-aminoethyl [(4E,8E)-2-[[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]amino]-3-hydroxypentacosa-4,8-dienyl] hydrogen phosphate?

The canonical SMILES for 2-aminoethyl [(4E,8E)-2-[[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]amino]-3-hydroxypentacosa-4,8-dienyl] hydrogen phosphate is CCCCCCC/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)-2-[[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]amino]-3-hydroxypentacosa-4,8-dienyl] hydrogen phosphate?

The InChIKey is MOUJIXDPYSYRLN-MRPGFDTGSA-N. The full InChI is InChI=1S/C53H99N2O6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-29-31-33-35-37-39-41-43-45-47-53(57)55-51(50-61-62(58,59)60-49-48-54)52(56)46-44-42-40-38-36-34-32-30-28-24-22-20-18-16-14-12-10-8-6-4-2/h15,17,21,23,26-27,36,38,44,46,51-52,56H,3-14,16,18-20,22,24-25,28-35,37,39-43,45,47-50,54H2,1-2H3,(H,55,57)(H,58,59)/b17-15-,23-21-,27-26-,38-36+,46-44+.

What are the key properties of 2-aminoethyl [(4E,8E)-2-[[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]amino]-3-hydroxypentacosa-4,8-dienyl] hydrogen phosphate?

2-aminoethyl [(4E,8E)-2-[[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]amino]-3-hydroxypentacosa-4,8-dienyl] hydrogen phosphate has a molecular weight of 891.36 g/mol, XLogP of 15.40, 48 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-[[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]amino]-3-hydroxypentacosa-4,8-dienyl] hydrogen phosphate is sourced from PubChem (CID 165256348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).