2-aminoethyl [(4E,8E)-2-[[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]amino]-3-hydroxyoctadeca-4,8-dienyl] hydrogen phosphate

C46H85N2O6P — CID 165281355

About 2-aminoethyl [(4E,8E)-2-[[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]amino]-3-hydroxyoctadeca-4,8-dienyl] hydrogen phosphate

2-aminoethyl [(4E,8E)-2-[[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]amino]-3-hydroxyoctadeca-4,8-dienyl] hydrogen phosphate (PubChem CID 165281355) has the molecular formula C46H85N2O6P and a molecular weight of 793.17 g/mol. Its IUPAC name is 2-aminoethyl [(4E,8E)-2-[[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]amino]-3-hydroxyoctadeca-4,8-dienyl] hydrogen phosphate.

Molecular Properties

• Compound Name: 2-aminoethyl [(4E,8E)-2-[[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]amino]-3-hydroxyoctadeca-4,8-dienyl] hydrogen phosphate
• PubChem CID: 165281355
• Molecular Formula: C46H85N2O6P
• Molecular Weight: 793.17 g/mol
• Exact Mass: 792.61
• IUPAC Name: 2-aminoethyl [(4E,8E)-2-[[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]amino]-3-hydroxyoctadeca-4,8-dienyl] hydrogen phosphate
• SMILES: CCCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)/C=C/CC/C=C/CCCCCCCCC
• InChI: InChI=1S/C46H85N2O6P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-46(50)48-44(43-54-55(51,52)53-42-41-47)45(49)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h15,17,19-20,22-23,29,31,37,39,44-45,49H,3-14,16,18,21,24-28,30,32-36,38,40-43,47H2,1-2H3,(H,48,50)(H,51,52)/b17-15-,20-19-,23-22-,31-29+,39-37+
• InChIKey: QKFZXOUCMHONFM-MJBLJHBTSA-N
• XLogP: 12.67
• TPSA: 131.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 41
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.17
LogP ≤ 5	12.67
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)-2-[[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]amino]-3-hydroxyoctadeca-4,8-dienyl] hydrogen phosphate?

The IUPAC name of 2-aminoethyl [(4E,8E)-2-[[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]amino]-3-hydroxyoctadeca-4,8-dienyl] hydrogen phosphate (CID 165281355) is 2-aminoethyl [(4E,8E)-2-[[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]amino]-3-hydroxyoctadeca-4,8-dienyl] hydrogen phosphate.

What is the SMILES notation for 2-aminoethyl [(4E,8E)-2-[[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]amino]-3-hydroxyoctadeca-4,8-dienyl] hydrogen phosphate?

The canonical SMILES for 2-aminoethyl [(4E,8E)-2-[[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]amino]-3-hydroxyoctadeca-4,8-dienyl] hydrogen phosphate is CCCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)/C=C/CC/C=C/CCCCCCCCC.

What is the InChIKey of 2-aminoethyl [(4E,8E)-2-[[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]amino]-3-hydroxyoctadeca-4,8-dienyl] hydrogen phosphate?

The InChIKey is QKFZXOUCMHONFM-MJBLJHBTSA-N. The full InChI is InChI=1S/C46H85N2O6P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-46(50)48-44(43-54-55(51,52)53-42-41-47)45(49)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h15,17,19-20,22-23,29,31,37,39,44-45,49H,3-14,16,18,21,24-28,30,32-36,38,40-43,47H2,1-2H3,(H,48,50)(H,51,52)/b17-15-,20-19-,23-22-,31-29+,39-37+.

What are the key properties of 2-aminoethyl [(4E,8E)-2-[[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]amino]-3-hydroxyoctadeca-4,8-dienyl] hydrogen phosphate?

2-aminoethyl [(4E,8E)-2-[[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]amino]-3-hydroxyoctadeca-4,8-dienyl] hydrogen phosphate has a molecular weight of 793.17 g/mol, XLogP of 12.67, 41 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-aminoethyl [(4E,8E)-2-[[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]amino]-3-hydroxyoctadeca-4,8-dienyl] hydrogen phosphate is sourced from PubChem (CID 165281355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).