2-aminoethyl [(4E,8E,12E)-2-[[(15Z,18Z)-hexacosa-15,18-dienoyl]amino]-3-hydroxyheptadeca-4,8,12-trienyl] hydrogen phosphate

C45H83N2O6P — CID 165299852

About 2-aminoethyl [(4E,8E,12E)-2-[[(15Z,18Z)-hexacosa-15,18-dienoyl]amino]-3-hydroxyheptadeca-4,8,12-trienyl] hydrogen phosphate

2-aminoethyl [(4E,8E,12E)-2-[[(15Z,18Z)-hexacosa-15,18-dienoyl]amino]-3-hydroxyheptadeca-4,8,12-trienyl] hydrogen phosphate (PubChem CID 165299852) has the molecular formula C45H83N2O6P and a molecular weight of 779.14 g/mol. Its IUPAC name is 2-aminoethyl [(4E,8E,12E)-2-[[(15Z,18Z)-hexacosa-15,18-dienoyl]amino]-3-hydroxyheptadeca-4,8,12-trienyl] hydrogen phosphate.

Molecular Properties

• Compound Name: 2-aminoethyl [(4E,8E,12E)-2-[[(15Z,18Z)-hexacosa-15,18-dienoyl]amino]-3-hydroxyheptadeca-4,8,12-trienyl] hydrogen phosphate
• PubChem CID: 165299852
• Molecular Formula: C45H83N2O6P
• Molecular Weight: 779.14 g/mol
• Exact Mass: 778.60
• IUPAC Name: 2-aminoethyl [(4E,8E,12E)-2-[[(15Z,18Z)-hexacosa-15,18-dienoyl]amino]-3-hydroxyheptadeca-4,8,12-trienyl] hydrogen phosphate
• SMILES: CCCC/C=C/CC/C=C/CC/C=C/C(O)C(COP(=O)(O)OCCN)NC(=O)CCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC
• InChI: InChI=1S/C45H83N2O6P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-45(49)47-43(42-53-54(50,51)52-41-40-46)44(48)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h10,12,15,17,19-20,28,30,36,38,43-44,48H,3-9,11,13-14,16,18,21-27,29,31-35,37,39-42,46H2,1-2H3,(H,47,49)(H,50,51)/b12-10+,17-15-,20-19-,30-28+,38-36+
• InChIKey: TYWHXBUIXYABKR-NKNQMSSZSA-N
• XLogP: 12.28
• TPSA: 131.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 40
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.14
LogP ≤ 5	12.28
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-[[(15Z,18Z)-hexacosa-15,18-dienoyl]amino]-3-hydroxyheptadeca-4,8,12-trienyl] hydrogen phosphate?

The IUPAC name of 2-aminoethyl [(4E,8E,12E)-2-[[(15Z,18Z)-hexacosa-15,18-dienoyl]amino]-3-hydroxyheptadeca-4,8,12-trienyl] hydrogen phosphate (CID 165299852) is 2-aminoethyl [(4E,8E,12E)-2-[[(15Z,18Z)-hexacosa-15,18-dienoyl]amino]-3-hydroxyheptadeca-4,8,12-trienyl] hydrogen phosphate.

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

The canonical SMILES for 2-aminoethyl [(4E,8E,12E)-2-[[(15Z,18Z)-hexacosa-15,18-dienoyl]amino]-3-hydroxyheptadeca-4,8,12-trienyl] hydrogen phosphate is CCCC/C=C/CC/C=C/CC/C=C/C(O)C(COP(=O)(O)OCCN)NC(=O)CCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC.

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

The InChIKey is TYWHXBUIXYABKR-NKNQMSSZSA-N. The full InChI is InChI=1S/C45H83N2O6P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-45(49)47-43(42-53-54(50,51)52-41-40-46)44(48)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h10,12,15,17,19-20,28,30,36,38,43-44,48H,3-9,11,13-14,16,18,21-27,29,31-35,37,39-42,46H2,1-2H3,(H,47,49)(H,50,51)/b12-10+,17-15-,20-19-,30-28+,38-36+.

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

2-aminoethyl [(4E,8E,12E)-2-[[(15Z,18Z)-hexacosa-15,18-dienoyl]amino]-3-hydroxyheptadeca-4,8,12-trienyl] hydrogen phosphate has a molecular weight of 779.14 g/mol, XLogP of 12.28, 40 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-[[(15Z,18Z)-hexacosa-15,18-dienoyl]amino]-3-hydroxyheptadeca-4,8,12-trienyl] hydrogen phosphate is sourced from PubChem (CID 165299852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).