2-aminoethyl [(E)-3-hydroxy-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]icos-4-enyl] hydrogen phosphate

C42H81N2O6P — CID 165325365

About 2-aminoethyl [(E)-3-hydroxy-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]icos-4-enyl] hydrogen phosphate

2-aminoethyl [(E)-3-hydroxy-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]icos-4-enyl] hydrogen phosphate (PubChem CID 165325365) has the molecular formula C42H81N2O6P and a molecular weight of 741.09 g/mol. Its IUPAC name is 2-aminoethyl [(E)-3-hydroxy-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]icos-4-enyl] hydrogen phosphate.

Molecular Properties

• Compound Name: 2-aminoethyl [(E)-3-hydroxy-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]icos-4-enyl] hydrogen phosphate
• PubChem CID: 165325365
• Molecular Formula: C42H81N2O6P
• Molecular Weight: 741.09 g/mol
• Exact Mass: 740.58
• IUPAC Name: 2-aminoethyl [(E)-3-hydroxy-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]icos-4-enyl] hydrogen phosphate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)/C=C/CCCCCCCCCCCCCCC
• InChI: InChI=1S/C42H81N2O6P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-42(46)44-40(39-50-51(47,48)49-38-37-43)41(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,33,35,40-41,45H,3-10,12,14-16,18,20-32,34,36-39,43H2,1-2H3,(H,44,46)(H,47,48)/b13-11-,19-17-,35-33+
• InChIKey: XWTOUMDKJHJSSE-WCHIIXAESA-N
• XLogP: 11.56
• TPSA: 131.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 39
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.09
LogP ≤ 5	11.56
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)-3-hydroxy-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]icos-4-enyl] hydrogen phosphate?

The IUPAC name of 2-aminoethyl [(E)-3-hydroxy-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]icos-4-enyl] hydrogen phosphate (CID 165325365) is 2-aminoethyl [(E)-3-hydroxy-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]icos-4-enyl] hydrogen phosphate.

What is the SMILES notation for 2-aminoethyl [(E)-3-hydroxy-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]icos-4-enyl] hydrogen phosphate?

The canonical SMILES for 2-aminoethyl [(E)-3-hydroxy-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]icos-4-enyl] hydrogen phosphate is CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)/C=C/CCCCCCCCCCCCCCC.

What is the InChIKey of 2-aminoethyl [(E)-3-hydroxy-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]icos-4-enyl] hydrogen phosphate?

The InChIKey is XWTOUMDKJHJSSE-WCHIIXAESA-N. The full InChI is InChI=1S/C42H81N2O6P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-42(46)44-40(39-50-51(47,48)49-38-37-43)41(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,33,35,40-41,45H,3-10,12,14-16,18,20-32,34,36-39,43H2,1-2H3,(H,44,46)(H,47,48)/b13-11-,19-17-,35-33+.

What are the key properties of 2-aminoethyl [(E)-3-hydroxy-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]icos-4-enyl] hydrogen phosphate?

2-aminoethyl [(E)-3-hydroxy-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]icos-4-enyl] hydrogen phosphate has a molecular weight of 741.09 g/mol, XLogP of 11.56, 39 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-aminoethyl [(E)-3-hydroxy-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]icos-4-enyl] hydrogen phosphate is sourced from PubChem (CID 165325365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).