2-aminoethyl [(E)-2-[[(15Z,18Z)-hexacosa-15,18-dienoyl]amino]-3-hydroxydocos-4-enyl] hydrogen phosphate

C50H97N2O6P — CID 165305922

About 2-aminoethyl [(E)-2-[[(15Z,18Z)-hexacosa-15,18-dienoyl]amino]-3-hydroxydocos-4-enyl] hydrogen phosphate

2-aminoethyl [(E)-2-[[(15Z,18Z)-hexacosa-15,18-dienoyl]amino]-3-hydroxydocos-4-enyl] hydrogen phosphate (PubChem CID 165305922) has the molecular formula C50H97N2O6P and a molecular weight of 853.31 g/mol. Its IUPAC name is 2-aminoethyl [(E)-2-[[(15Z,18Z)-hexacosa-15,18-dienoyl]amino]-3-hydroxydocos-4-enyl] hydrogen phosphate.

Molecular Properties

• Compound Name: 2-aminoethyl [(E)-2-[[(15Z,18Z)-hexacosa-15,18-dienoyl]amino]-3-hydroxydocos-4-enyl] hydrogen phosphate
• PubChem CID: 165305922
• Molecular Formula: C50H97N2O6P
• Molecular Weight: 853.31 g/mol
• Exact Mass: 852.71
• IUPAC Name: 2-aminoethyl [(E)-2-[[(15Z,18Z)-hexacosa-15,18-dienoyl]amino]-3-hydroxydocos-4-enyl] hydrogen phosphate
• SMILES: CCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)/C=C/CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C50H97N2O6P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-42-44-50(54)52-48(47-58-59(55,56)57-46-45-51)49(53)43-41-39-37-35-33-31-29-27-20-18-16-14-12-10-8-6-4-2/h15,17,21-22,41,43,48-49,53H,3-14,16,18-20,23-40,42,44-47,51H2,1-2H3,(H,52,54)(H,55,56)/b17-15-,22-21-,43-41+
• InChIKey: UWWHLNKQZCWBIP-APIFXWMZSA-N
• XLogP: 14.68
• TPSA: 131.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 47
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.31
LogP ≤ 5	14.68
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 [(E)-2-[[(15Z,18Z)-hexacosa-15,18-dienoyl]amino]-3-hydroxydocos-4-enyl] hydrogen phosphate?

The IUPAC name of 2-aminoethyl [(E)-2-[[(15Z,18Z)-hexacosa-15,18-dienoyl]amino]-3-hydroxydocos-4-enyl] hydrogen phosphate (CID 165305922) is 2-aminoethyl [(E)-2-[[(15Z,18Z)-hexacosa-15,18-dienoyl]amino]-3-hydroxydocos-4-enyl] hydrogen phosphate.

What is the SMILES notation for 2-aminoethyl [(E)-2-[[(15Z,18Z)-hexacosa-15,18-dienoyl]amino]-3-hydroxydocos-4-enyl] hydrogen phosphate?

The canonical SMILES for 2-aminoethyl [(E)-2-[[(15Z,18Z)-hexacosa-15,18-dienoyl]amino]-3-hydroxydocos-4-enyl] hydrogen phosphate is CCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)/C=C/CCCCCCCCCCCCCCCCC.

What is the InChIKey of 2-aminoethyl [(E)-2-[[(15Z,18Z)-hexacosa-15,18-dienoyl]amino]-3-hydroxydocos-4-enyl] hydrogen phosphate?

The InChIKey is UWWHLNKQZCWBIP-APIFXWMZSA-N. The full InChI is InChI=1S/C50H97N2O6P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-42-44-50(54)52-48(47-58-59(55,56)57-46-45-51)49(53)43-41-39-37-35-33-31-29-27-20-18-16-14-12-10-8-6-4-2/h15,17,21-22,41,43,48-49,53H,3-14,16,18-20,23-40,42,44-47,51H2,1-2H3,(H,52,54)(H,55,56)/b17-15-,22-21-,43-41+.

What are the key properties of 2-aminoethyl [(E)-2-[[(15Z,18Z)-hexacosa-15,18-dienoyl]amino]-3-hydroxydocos-4-enyl] hydrogen phosphate?

2-aminoethyl [(E)-2-[[(15Z,18Z)-hexacosa-15,18-dienoyl]amino]-3-hydroxydocos-4-enyl] hydrogen phosphate has a molecular weight of 853.31 g/mol, XLogP of 14.68, 47 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-aminoethyl [(E)-2-[[(15Z,18Z)-hexacosa-15,18-dienoyl]amino]-3-hydroxydocos-4-enyl] hydrogen phosphate is sourced from PubChem (CID 165305922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).