2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]amino]hexadeca-4,8-dienyl] hydrogen phosphate

C42H71N2O6P — CID 165185071

About 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]amino]hexadeca-4,8-dienyl] hydrogen phosphate

2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]amino]hexadeca-4,8-dienyl] hydrogen phosphate (PubChem CID 165185071) has the molecular formula C42H71N2O6P and a molecular weight of 731.01 g/mol. Its IUPAC name is 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]amino]hexadeca-4,8-dienyl] hydrogen phosphate.

Molecular Properties

• Compound Name: 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]amino]hexadeca-4,8-dienyl] hydrogen phosphate
• PubChem CID: 165185071
• Molecular Formula: C42H71N2O6P
• Molecular Weight: 731.01 g/mol
• Exact Mass: 730.50
• IUPAC Name: 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]amino]hexadeca-4,8-dienyl] hydrogen phosphate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)NC(COP(=O)(O)OCCN)C(O)/C=C/CC/C=C/CCCCCCC
• InChI: InChI=1S/C42H71N2O6P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-36-42(46)44-40(39-50-51(47,48)49-38-37-43)41(45)35-33-31-29-27-25-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,22-23,25-28,33,35,40-41,45H,3-4,6,8-10,12,14-15,18,21,24,29-32,34,36-39,43H2,1-2H3,(H,44,46)(H,47,48)/b7-5-,13-11-,17-16-,20-19-,23-22-,27-25+,28-26-,35-33+
• InChIKey: ARSAGEXJVIHQNU-SXEFKLHLSA-N
• XLogP: 10.44
• TPSA: 131.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 34
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.01
LogP ≤ 5	10.44
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)-3-hydroxy-2-[[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]amino]hexadeca-4,8-dienyl] hydrogen phosphate?

The IUPAC name of 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]amino]hexadeca-4,8-dienyl] hydrogen phosphate (CID 165185071) is 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]amino]hexadeca-4,8-dienyl] hydrogen phosphate.

What is the SMILES notation for 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]amino]hexadeca-4,8-dienyl] hydrogen phosphate?

The canonical SMILES for 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]amino]hexadeca-4,8-dienyl] hydrogen phosphate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)NC(COP(=O)(O)OCCN)C(O)/C=C/CC/C=C/CCCCCCC.

What is the InChIKey of 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]amino]hexadeca-4,8-dienyl] hydrogen phosphate?

The InChIKey is ARSAGEXJVIHQNU-SXEFKLHLSA-N. The full InChI is InChI=1S/C42H71N2O6P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-36-42(46)44-40(39-50-51(47,48)49-38-37-43)41(45)35-33-31-29-27-25-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,22-23,25-28,33,35,40-41,45H,3-4,6,8-10,12,14-15,18,21,24,29-32,34,36-39,43H2,1-2H3,(H,44,46)(H,47,48)/b7-5-,13-11-,17-16-,20-19-,23-22-,27-25+,28-26-,35-33+.

What are the key properties of 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]amino]hexadeca-4,8-dienyl] hydrogen phosphate?

2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]amino]hexadeca-4,8-dienyl] hydrogen phosphate has a molecular weight of 731.01 g/mol, XLogP of 10.44, 34 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]amino]hexadeca-4,8-dienyl] hydrogen phosphate is sourced from PubChem (CID 165185071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).