2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]amino]tetracosa-4,8,12-trienyl] hydrogen phosphate

C50H91N2O6P — CID 165199747

About 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]amino]tetracosa-4,8,12-trienyl] hydrogen phosphate

2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]amino]tetracosa-4,8,12-trienyl] hydrogen phosphate (PubChem CID 165199747) has the molecular formula C50H91N2O6P and a molecular weight of 847.26 g/mol. Its IUPAC name is 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]amino]tetracosa-4,8,12-trienyl] hydrogen phosphate.

Molecular Properties

• Compound Name: 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]amino]tetracosa-4,8,12-trienyl] hydrogen phosphate
• PubChem CID: 165199747
• Molecular Formula: C50H91N2O6P
• Molecular Weight: 847.26 g/mol
• Exact Mass: 846.66
• IUPAC Name: 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]amino]tetracosa-4,8,12-trienyl] hydrogen phosphate
• SMILES: CCCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)/C=C/CC/C=C/CC/C=C/CCCCCCCCCCC
• InChI: InChI=1S/C50H91N2O6P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-44-50(54)52-48(47-58-59(55,56)57-46-45-51)49(53)43-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h15,17,21,23,25-28,33,35,41,43,48-49,53H,3-14,16,18-20,22,24,29-32,34,36-40,42,44-47,51H2,1-2H3,(H,52,54)(H,55,56)/b17-15-,23-21-,27-25+,28-26-,35-33+,43-41+
• InChIKey: CXQMUUVZJCPQMJ-XVYLHPLOSA-N
• XLogP: 14.00
• TPSA: 131.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 44
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.26
LogP ≤ 5	14.00
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,12E)-3-hydroxy-2-[[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]amino]tetracosa-4,8,12-trienyl] hydrogen phosphate?

The IUPAC name of 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]amino]tetracosa-4,8,12-trienyl] hydrogen phosphate (CID 165199747) is 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]amino]tetracosa-4,8,12-trienyl] hydrogen phosphate.

What is the SMILES notation for 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]amino]tetracosa-4,8,12-trienyl] hydrogen phosphate?

The canonical SMILES for 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]amino]tetracosa-4,8,12-trienyl] hydrogen phosphate is CCCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)/C=C/CC/C=C/CC/C=C/CCCCCCCCCCC.

What is the InChIKey of 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]amino]tetracosa-4,8,12-trienyl] hydrogen phosphate?

The InChIKey is CXQMUUVZJCPQMJ-XVYLHPLOSA-N. The full InChI is InChI=1S/C50H91N2O6P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-44-50(54)52-48(47-58-59(55,56)57-46-45-51)49(53)43-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h15,17,21,23,25-28,33,35,41,43,48-49,53H,3-14,16,18-20,22,24,29-32,34,36-40,42,44-47,51H2,1-2H3,(H,52,54)(H,55,56)/b17-15-,23-21-,27-25+,28-26-,35-33+,43-41+.

What are the key properties of 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]amino]tetracosa-4,8,12-trienyl] hydrogen phosphate?

2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]amino]tetracosa-4,8,12-trienyl] hydrogen phosphate has a molecular weight of 847.26 g/mol, XLogP of 14.00, 44 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]amino]tetracosa-4,8,12-trienyl] hydrogen phosphate is sourced from PubChem (CID 165199747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).