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

C37H69N2O7P — CID 165217998

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

2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(Z)-3-hydroxypentadec-9-enoyl]amino]icosa-4,8,12-trienyl] hydrogen phosphate (PubChem CID 165217998) has the molecular formula C37H69N2O7P and a molecular weight of 684.94 g/mol. Its IUPAC name is 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(Z)-3-hydroxypentadec-9-enoyl]amino]icosa-4,8,12-trienyl] hydrogen phosphate.

Molecular Properties

• Compound Name: 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(Z)-3-hydroxypentadec-9-enoyl]amino]icosa-4,8,12-trienyl] hydrogen phosphate
• PubChem CID: 165217998
• Molecular Formula: C37H69N2O7P
• Molecular Weight: 684.94 g/mol
• Exact Mass: 684.48
• IUPAC Name: 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(Z)-3-hydroxypentadec-9-enoyl]amino]icosa-4,8,12-trienyl] hydrogen phosphate
• SMILES: CCCCC/C=C\CCCCCC(O)CC(=O)NC(COP(=O)(O)OCCN)C(O)/C=C/CC/C=C/CC/C=C/CCCCCCC
• InChI: InChI=1S/C37H69N2O7P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-36(41)35(33-46-47(43,44)45-31-30-38)39-37(42)32-34(40)28-26-24-22-20-14-12-10-8-6-4-2/h12,14-16,19,21,27,29,34-36,40-41H,3-11,13,17-18,20,22-26,28,30-33,38H2,1-2H3,(H,39,42)(H,43,44)/b14-12-,16-15+,21-19+,29-27+
• InChIKey: GSQKEEAMYZYGDZ-QVSHLLCYSA-N
• XLogP: 8.35
• TPSA: 151.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 33
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.94
LogP ≤ 5	8.35
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'}

Frequently Asked Questions

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

The IUPAC name of 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(Z)-3-hydroxypentadec-9-enoyl]amino]icosa-4,8,12-trienyl] hydrogen phosphate (CID 165217998) is 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(Z)-3-hydroxypentadec-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)-3-hydroxypentadec-9-enoyl]amino]icosa-4,8,12-trienyl] hydrogen phosphate?

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

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

The InChIKey is GSQKEEAMYZYGDZ-QVSHLLCYSA-N. The full InChI is InChI=1S/C37H69N2O7P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-36(41)35(33-46-47(43,44)45-31-30-38)39-37(42)32-34(40)28-26-24-22-20-14-12-10-8-6-4-2/h12,14-16,19,21,27,29,34-36,40-41H,3-11,13,17-18,20,22-26,28,30-33,38H2,1-2H3,(H,39,42)(H,43,44)/b14-12-,16-15+,21-19+,29-27+.

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

2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(Z)-3-hydroxypentadec-9-enoyl]amino]icosa-4,8,12-trienyl] hydrogen phosphate has a molecular weight of 684.94 g/mol, XLogP of 8.35, 33 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(Z)-3-hydroxypentadec-9-enoyl]amino]icosa-4,8,12-trienyl] hydrogen phosphate is sourced from PubChem (CID 165217998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).