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

C50H97N2O7P — CID 165274333

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

2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-(3-hydroxytricosanoylamino)pentacosa-4,8,12-trienyl] hydrogen phosphate (PubChem CID 165274333) has the molecular formula C50H97N2O7P and a molecular weight of 869.31 g/mol. Its IUPAC name is 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-(3-hydroxytricosanoylamino)pentacosa-4,8,12-trienyl] hydrogen phosphate.

Molecular Properties

• Compound Name: 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-(3-hydroxytricosanoylamino)pentacosa-4,8,12-trienyl] hydrogen phosphate
• PubChem CID: 165274333
• Molecular Formula: C50H97N2O7P
• Molecular Weight: 869.31 g/mol
• Exact Mass: 868.70
• IUPAC Name: 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-(3-hydroxytricosanoylamino)pentacosa-4,8,12-trienyl] hydrogen phosphate
• SMILES: CCCCCCCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(COP(=O)(O)OCCN)NC(=O)CC(O)CCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C50H97N2O7P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-49(54)48(46-59-60(56,57)58-44-43-51)52-50(55)45-47(53)41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h24,26,32,34,40,42,47-49,53-54H,3-23,25,27-31,33,35-39,41,43-46,51H2,1-2H3,(H,52,55)(H,56,57)/b26-24+,34-32+,42-40+
• InChIKey: PIOVZYFLKYFWCQ-BVJXSWLFSA-N
• XLogP: 13.65
• TPSA: 151.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 47
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.31
LogP ≤ 5	13.65
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-hydroxytricosanoylamino)pentacosa-4,8,12-trienyl] hydrogen phosphate?

The IUPAC name of 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-(3-hydroxytricosanoylamino)pentacosa-4,8,12-trienyl] hydrogen phosphate (CID 165274333) is 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-(3-hydroxytricosanoylamino)pentacosa-4,8,12-trienyl] hydrogen phosphate.

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

The canonical SMILES for 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-(3-hydroxytricosanoylamino)pentacosa-4,8,12-trienyl] hydrogen phosphate is CCCCCCCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(COP(=O)(O)OCCN)NC(=O)CC(O)CCCCCCCCCCCCCCCCCCCC.

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

The InChIKey is PIOVZYFLKYFWCQ-BVJXSWLFSA-N. The full InChI is InChI=1S/C50H97N2O7P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-49(54)48(46-59-60(56,57)58-44-43-51)52-50(55)45-47(53)41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h24,26,32,34,40,42,47-49,53-54H,3-23,25,27-31,33,35-39,41,43-46,51H2,1-2H3,(H,52,55)(H,56,57)/b26-24+,34-32+,42-40+.

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

2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-(3-hydroxytricosanoylamino)pentacosa-4,8,12-trienyl] hydrogen phosphate has a molecular weight of 869.31 g/mol, XLogP of 13.65, 47 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-hydroxytricosanoylamino)pentacosa-4,8,12-trienyl] hydrogen phosphate is sourced from PubChem (CID 165274333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).