2-aminoethyl [(E)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]nonadec-4-enyl] hydrogen phosphate

C40H79N2O6P — CID 165225300

About 2-aminoethyl [(E)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]nonadec-4-enyl] hydrogen phosphate

2-aminoethyl [(E)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]nonadec-4-enyl] hydrogen phosphate (PubChem CID 165225300) has the molecular formula C40H79N2O6P and a molecular weight of 715.05 g/mol. Its IUPAC name is 2-aminoethyl [(E)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]nonadec-4-enyl] hydrogen phosphate.

Molecular Properties

• Compound Name: 2-aminoethyl [(E)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]nonadec-4-enyl] hydrogen phosphate
• PubChem CID: 165225300
• Molecular Formula: C40H79N2O6P
• Molecular Weight: 715.05 g/mol
• Exact Mass: 714.57
• IUPAC Name: 2-aminoethyl [(E)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]nonadec-4-enyl] hydrogen phosphate
• SMILES: CCCCCCCCC/C=C\CCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)/C=C/CCCCCCCCCCCCCC
• InChI: InChI=1S/C40H79N2O6P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-40(44)42-38(37-48-49(45,46)47-36-35-41)39(43)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h19-20,31,33,38-39,43H,3-18,21-30,32,34-37,41H2,1-2H3,(H,42,44)(H,45,46)/b20-19-,33-31+
• InChIKey: HVRDPLIGQKTOOV-VUQRDVPSSA-N
• XLogP: 11.00
• TPSA: 131.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 38
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.05
LogP ≤ 5	11.00
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 [(E)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]nonadec-4-enyl] hydrogen phosphate?

The IUPAC name of 2-aminoethyl [(E)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]nonadec-4-enyl] hydrogen phosphate (CID 165225300) is 2-aminoethyl [(E)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]nonadec-4-enyl] hydrogen phosphate.

What is the SMILES notation for 2-aminoethyl [(E)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]nonadec-4-enyl] hydrogen phosphate?

The canonical SMILES for 2-aminoethyl [(E)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]nonadec-4-enyl] hydrogen phosphate is CCCCCCCCC/C=C\CCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)/C=C/CCCCCCCCCCCCCC.

What is the InChIKey of 2-aminoethyl [(E)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]nonadec-4-enyl] hydrogen phosphate?

The InChIKey is HVRDPLIGQKTOOV-VUQRDVPSSA-N. The full InChI is InChI=1S/C40H79N2O6P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-40(44)42-38(37-48-49(45,46)47-36-35-41)39(43)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h19-20,31,33,38-39,43H,3-18,21-30,32,34-37,41H2,1-2H3,(H,42,44)(H,45,46)/b20-19-,33-31+.

What are the key properties of 2-aminoethyl [(E)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]nonadec-4-enyl] hydrogen phosphate?

2-aminoethyl [(E)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]nonadec-4-enyl] hydrogen phosphate has a molecular weight of 715.05 g/mol, XLogP of 11.00, 38 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-aminoethyl [(E)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]nonadec-4-enyl] hydrogen phosphate is sourced from PubChem (CID 165225300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).