2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]icosa-4,8,12-trienyl] hydrogen phosphate

C40H75N2O6P — CID 165272020

About 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]icosa-4,8,12-trienyl] hydrogen phosphate

2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]icosa-4,8,12-trienyl] hydrogen phosphate (PubChem CID 165272020) has the molecular formula C40H75N2O6P and a molecular weight of 711.02 g/mol. Its IUPAC name is 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]icosa-4,8,12-trienyl] hydrogen phosphate.

Molecular Properties

• Compound Name: 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]icosa-4,8,12-trienyl] hydrogen phosphate
• PubChem CID: 165272020
• Molecular Formula: C40H75N2O6P
• Molecular Weight: 711.02 g/mol
• Exact Mass: 710.54
• IUPAC Name: 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]icosa-4,8,12-trienyl] hydrogen phosphate
• SMILES: CCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(COP(=O)(O)OCCN)NC(=O)CCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C40H75N2O6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(43)38(37-48-49(45,46)47-36-35-41)42-40(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h15,17-18,20,23,25,31,33,38-39,43H,3-14,16,19,21-22,24,26-30,32,34-37,41H2,1-2H3,(H,42,44)(H,45,46)/b17-15+,20-18-,25-23+,33-31+
• InChIKey: OZMJENVEQAXZKU-PQXPCXJPSA-N
• XLogP: 10.55
• TPSA: 131.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 36
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.02
LogP ≤ 5	10.55
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)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]icosa-4,8,12-trienyl] hydrogen phosphate?

The IUPAC name of 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]icosa-4,8,12-trienyl] hydrogen phosphate (CID 165272020) is 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]icosa-4,8,12-trienyl] hydrogen phosphate.

What is the SMILES notation for 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]icosa-4,8,12-trienyl] hydrogen phosphate?

The canonical SMILES for 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]icosa-4,8,12-trienyl] hydrogen phosphate is CCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(COP(=O)(O)OCCN)NC(=O)CCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]icosa-4,8,12-trienyl] hydrogen phosphate?

The InChIKey is OZMJENVEQAXZKU-PQXPCXJPSA-N. The full InChI is InChI=1S/C40H75N2O6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(43)38(37-48-49(45,46)47-36-35-41)42-40(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h15,17-18,20,23,25,31,33,38-39,43H,3-14,16,19,21-22,24,26-30,32,34-37,41H2,1-2H3,(H,42,44)(H,45,46)/b17-15+,20-18-,25-23+,33-31+.

What are the key properties of 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]icosa-4,8,12-trienyl] hydrogen phosphate?

2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]icosa-4,8,12-trienyl] hydrogen phosphate has a molecular weight of 711.02 g/mol, XLogP of 10.55, 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)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]icosa-4,8,12-trienyl] hydrogen phosphate is sourced from PubChem (CID 165272020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).