2-aminoethyl [(4E,8E,12E)-2-[[(11Z,14Z)-henicosa-11,14-dienoyl]amino]-3-hydroxyoctadeca-4,8,12-trienyl] hydrogen phosphate

C41H75N2O6P — CID 165241037

About 2-aminoethyl [(4E,8E,12E)-2-[[(11Z,14Z)-henicosa-11,14-dienoyl]amino]-3-hydroxyoctadeca-4,8,12-trienyl] hydrogen phosphate

2-aminoethyl [(4E,8E,12E)-2-[[(11Z,14Z)-henicosa-11,14-dienoyl]amino]-3-hydroxyoctadeca-4,8,12-trienyl] hydrogen phosphate (PubChem CID 165241037) has the molecular formula C41H75N2O6P and a molecular weight of 723.03 g/mol. Its IUPAC name is 2-aminoethyl [(4E,8E,12E)-2-[[(11Z,14Z)-henicosa-11,14-dienoyl]amino]-3-hydroxyoctadeca-4,8,12-trienyl] hydrogen phosphate.

Molecular Properties

• Compound Name: 2-aminoethyl [(4E,8E,12E)-2-[[(11Z,14Z)-henicosa-11,14-dienoyl]amino]-3-hydroxyoctadeca-4,8,12-trienyl] hydrogen phosphate
• PubChem CID: 165241037
• Molecular Formula: C41H75N2O6P
• Molecular Weight: 723.03 g/mol
• Exact Mass: 722.54
• IUPAC Name: 2-aminoethyl [(4E,8E,12E)-2-[[(11Z,14Z)-henicosa-11,14-dienoyl]amino]-3-hydroxyoctadeca-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)CCCCCCCCC/C=C\C/C=C\CCCCCC
• InChI: InChI=1S/C41H75N2O6P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-35-41(45)43-39(38-49-50(46,47)48-37-36-42)40(44)34-32-30-28-26-24-22-16-14-12-10-8-6-4-2/h12-15,18-19,24,26,32,34,39-40,44H,3-11,16-17,20-23,25,27-31,33,35-38,42H2,1-2H3,(H,43,45)(H,46,47)/b14-12+,15-13-,19-18-,26-24+,34-32+
• InChIKey: KFWKQLLPZYSQJC-LYAVJNOVSA-N
• XLogP: 10.72
• TPSA: 131.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 36
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.03
LogP ≤ 5	10.72
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,12E)-2-[[(11Z,14Z)-henicosa-11,14-dienoyl]amino]-3-hydroxyoctadeca-4,8,12-trienyl] hydrogen phosphate?

The IUPAC name of 2-aminoethyl [(4E,8E,12E)-2-[[(11Z,14Z)-henicosa-11,14-dienoyl]amino]-3-hydroxyoctadeca-4,8,12-trienyl] hydrogen phosphate (CID 165241037) is 2-aminoethyl [(4E,8E,12E)-2-[[(11Z,14Z)-henicosa-11,14-dienoyl]amino]-3-hydroxyoctadeca-4,8,12-trienyl] hydrogen phosphate.

What is the SMILES notation for 2-aminoethyl [(4E,8E,12E)-2-[[(11Z,14Z)-henicosa-11,14-dienoyl]amino]-3-hydroxyoctadeca-4,8,12-trienyl] hydrogen phosphate?

The canonical SMILES for 2-aminoethyl [(4E,8E,12E)-2-[[(11Z,14Z)-henicosa-11,14-dienoyl]amino]-3-hydroxyoctadeca-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)CCCCCCCCC/C=C\C/C=C\CCCCCC.

What is the InChIKey of 2-aminoethyl [(4E,8E,12E)-2-[[(11Z,14Z)-henicosa-11,14-dienoyl]amino]-3-hydroxyoctadeca-4,8,12-trienyl] hydrogen phosphate?

The InChIKey is KFWKQLLPZYSQJC-LYAVJNOVSA-N. The full InChI is InChI=1S/C41H75N2O6P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-35-41(45)43-39(38-49-50(46,47)48-37-36-42)40(44)34-32-30-28-26-24-22-16-14-12-10-8-6-4-2/h12-15,18-19,24,26,32,34,39-40,44H,3-11,16-17,20-23,25,27-31,33,35-38,42H2,1-2H3,(H,43,45)(H,46,47)/b14-12+,15-13-,19-18-,26-24+,34-32+.

What are the key properties of 2-aminoethyl [(4E,8E,12E)-2-[[(11Z,14Z)-henicosa-11,14-dienoyl]amino]-3-hydroxyoctadeca-4,8,12-trienyl] hydrogen phosphate?

2-aminoethyl [(4E,8E,12E)-2-[[(11Z,14Z)-henicosa-11,14-dienoyl]amino]-3-hydroxyoctadeca-4,8,12-trienyl] hydrogen phosphate has a molecular weight of 723.03 g/mol, XLogP of 10.72, 36 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-aminoethyl [(4E,8E,12E)-2-[[(11Z,14Z)-henicosa-11,14-dienoyl]amino]-3-hydroxyoctadeca-4,8,12-trienyl] hydrogen phosphate is sourced from PubChem (CID 165241037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).