2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(10Z,12Z)-3-hydroxyoctadeca-10,12-dienoyl]amino]docosa-4,8-dienyl] hydrogen phosphate

C42H79N2O7P — CID 165308410

About 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(10Z,12Z)-3-hydroxyoctadeca-10,12-dienoyl]amino]docosa-4,8-dienyl] hydrogen phosphate

2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(10Z,12Z)-3-hydroxyoctadeca-10,12-dienoyl]amino]docosa-4,8-dienyl] hydrogen phosphate (PubChem CID 165308410) has the molecular formula C42H79N2O7P and a molecular weight of 755.08 g/mol. Its IUPAC name is 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(10Z,12Z)-3-hydroxyoctadeca-10,12-dienoyl]amino]docosa-4,8-dienyl] hydrogen phosphate.

Molecular Properties

• Compound Name: 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(10Z,12Z)-3-hydroxyoctadeca-10,12-dienoyl]amino]docosa-4,8-dienyl] hydrogen phosphate
• PubChem CID: 165308410
• Molecular Formula: C42H79N2O7P
• Molecular Weight: 755.08 g/mol
• Exact Mass: 754.56
• IUPAC Name: 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(10Z,12Z)-3-hydroxyoctadeca-10,12-dienoyl]amino]docosa-4,8-dienyl] hydrogen phosphate
• SMILES: CCCCC/C=C\C=C/CCCCCCC(O)CC(=O)NC(COP(=O)(O)OCCN)C(O)/C=C/CC/C=C/CCCCCCCCCCCCC
• InChI: InChI=1S/C42H79N2O7P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(46)40(38-51-52(48,49)50-36-35-43)44-42(47)37-39(45)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h12,14,16,21,24,26,32,34,39-41,45-46H,3-11,13,15,17-20,22-23,25,27-31,33,35-38,43H2,1-2H3,(H,44,47)(H,48,49)/b14-12-,21-16-,26-24+,34-32+
• InChIKey: VGUHMFXLCOFHMI-FIMKRCBVSA-N
• XLogP: 10.30
• TPSA: 151.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 38
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.08
LogP ≤ 5	10.30
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(10Z,12Z)-3-hydroxyoctadeca-10,12-dienoyl]amino]docosa-4,8-dienyl] hydrogen phosphate?

The IUPAC name of 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(10Z,12Z)-3-hydroxyoctadeca-10,12-dienoyl]amino]docosa-4,8-dienyl] hydrogen phosphate (CID 165308410) is 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(10Z,12Z)-3-hydroxyoctadeca-10,12-dienoyl]amino]docosa-4,8-dienyl] hydrogen phosphate.

What is the SMILES notation for 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(10Z,12Z)-3-hydroxyoctadeca-10,12-dienoyl]amino]docosa-4,8-dienyl] hydrogen phosphate?

The canonical SMILES for 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(10Z,12Z)-3-hydroxyoctadeca-10,12-dienoyl]amino]docosa-4,8-dienyl] hydrogen phosphate is CCCCC/C=C\C=C/CCCCCCC(O)CC(=O)NC(COP(=O)(O)OCCN)C(O)/C=C/CC/C=C/CCCCCCCCCCCCC.

What is the InChIKey of 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(10Z,12Z)-3-hydroxyoctadeca-10,12-dienoyl]amino]docosa-4,8-dienyl] hydrogen phosphate?

The InChIKey is VGUHMFXLCOFHMI-FIMKRCBVSA-N. The full InChI is InChI=1S/C42H79N2O7P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(46)40(38-51-52(48,49)50-36-35-43)44-42(47)37-39(45)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h12,14,16,21,24,26,32,34,39-41,45-46H,3-11,13,15,17-20,22-23,25,27-31,33,35-38,43H2,1-2H3,(H,44,47)(H,48,49)/b14-12-,21-16-,26-24+,34-32+.

What are the key properties of 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(10Z,12Z)-3-hydroxyoctadeca-10,12-dienoyl]amino]docosa-4,8-dienyl] hydrogen phosphate?

2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(10Z,12Z)-3-hydroxyoctadeca-10,12-dienoyl]amino]docosa-4,8-dienyl] hydrogen phosphate has a molecular weight of 755.08 g/mol, XLogP of 10.30, 38 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(10Z,12Z)-3-hydroxyoctadeca-10,12-dienoyl]amino]docosa-4,8-dienyl] hydrogen phosphate is sourced from PubChem (CID 165308410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).