2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-(3-hydroxyicosanoylamino)octadeca-4,8,12-trienyl] hydrogen phosphate

C40H77N2O7P — CID 165333857

About 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-(3-hydroxyicosanoylamino)octadeca-4,8,12-trienyl] hydrogen phosphate

2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-(3-hydroxyicosanoylamino)octadeca-4,8,12-trienyl] hydrogen phosphate (PubChem CID 165333857) has the molecular formula C40H77N2O7P and a molecular weight of 729.04 g/mol. Its IUPAC name is 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-(3-hydroxyicosanoylamino)octadeca-4,8,12-trienyl] hydrogen phosphate.

Molecular Properties

• Compound Name: 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-(3-hydroxyicosanoylamino)octadeca-4,8,12-trienyl] hydrogen phosphate
• PubChem CID: 165333857
• Molecular Formula: C40H77N2O7P
• Molecular Weight: 729.04 g/mol
• Exact Mass: 728.55
• IUPAC Name: 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-(3-hydroxyicosanoylamino)octadeca-4,8,12-trienyl] hydrogen phosphate
• SMILES: CCCCC/C=C/CC/C=C/CC/C=C/C(O)C(COP(=O)(O)OCCN)NC(=O)CC(O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C40H77N2O7P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-37(43)35-40(45)42-38(36-49-50(46,47)48-34-33-41)39(44)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h12,14,22,24,30,32,37-39,43-44H,3-11,13,15-21,23,25-29,31,33-36,41H2,1-2H3,(H,42,45)(H,46,47)/b14-12+,24-22+,32-30+
• InChIKey: ZELSCZNZZSXFLW-NRRFDXEXSA-N
• XLogP: 9.75
• TPSA: 151.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 37
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.04
LogP ≤ 5	9.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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-(3-hydroxyicosanoylamino)octadeca-4,8,12-trienyl] hydrogen phosphate?

The IUPAC name of 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-(3-hydroxyicosanoylamino)octadeca-4,8,12-trienyl] hydrogen phosphate (CID 165333857) is 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-(3-hydroxyicosanoylamino)octadeca-4,8,12-trienyl] hydrogen phosphate.

What is the SMILES notation for 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-(3-hydroxyicosanoylamino)octadeca-4,8,12-trienyl] hydrogen phosphate?

The canonical SMILES for 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-(3-hydroxyicosanoylamino)octadeca-4,8,12-trienyl] hydrogen phosphate is CCCCC/C=C/CC/C=C/CC/C=C/C(O)C(COP(=O)(O)OCCN)NC(=O)CC(O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-(3-hydroxyicosanoylamino)octadeca-4,8,12-trienyl] hydrogen phosphate?

The InChIKey is ZELSCZNZZSXFLW-NRRFDXEXSA-N. The full InChI is InChI=1S/C40H77N2O7P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-37(43)35-40(45)42-38(36-49-50(46,47)48-34-33-41)39(44)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h12,14,22,24,30,32,37-39,43-44H,3-11,13,15-21,23,25-29,31,33-36,41H2,1-2H3,(H,42,45)(H,46,47)/b14-12+,24-22+,32-30+.

What are the key properties of 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-(3-hydroxyicosanoylamino)octadeca-4,8,12-trienyl] hydrogen phosphate?

2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-(3-hydroxyicosanoylamino)octadeca-4,8,12-trienyl] hydrogen phosphate has a molecular weight of 729.04 g/mol, XLogP of 9.75, 37 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-(3-hydroxyicosanoylamino)octadeca-4,8,12-trienyl] hydrogen phosphate is sourced from PubChem (CID 165333857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).