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

C44H83N2O6P — CID 165250983

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

2-aminoethyl [(4E,8E)-2-[[(15Z,18Z)-hexacosa-15,18-dienoyl]amino]-3-hydroxyhexadeca-4,8-dienyl] hydrogen phosphate (PubChem CID 165250983) has the molecular formula C44H83N2O6P and a molecular weight of 767.13 g/mol. Its IUPAC name is 2-aminoethyl [(4E,8E)-2-[[(15Z,18Z)-hexacosa-15,18-dienoyl]amino]-3-hydroxyhexadeca-4,8-dienyl] hydrogen phosphate.

Molecular Properties

• Compound Name: 2-aminoethyl [(4E,8E)-2-[[(15Z,18Z)-hexacosa-15,18-dienoyl]amino]-3-hydroxyhexadeca-4,8-dienyl] hydrogen phosphate
• PubChem CID: 165250983
• Molecular Formula: C44H83N2O6P
• Molecular Weight: 767.13 g/mol
• Exact Mass: 766.60
• IUPAC Name: 2-aminoethyl [(4E,8E)-2-[[(15Z,18Z)-hexacosa-15,18-dienoyl]amino]-3-hydroxyhexadeca-4,8-dienyl] hydrogen phosphate
• SMILES: CCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)/C=C/CC/C=C/CCCCCCC
• InChI: InChI=1S/C44H83N2O6P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-44(48)46-42(41-52-53(49,50)51-40-39-45)43(47)37-35-33-31-29-27-14-12-10-8-6-4-2/h15-16,18-19,27,29,35,37,42-43,47H,3-14,17,20-26,28,30-34,36,38-41,45H2,1-2H3,(H,46,48)(H,49,50)/b16-15-,19-18-,29-27+,37-35+
• InChIKey: LTHWOOVNOWHFMA-JZFVCGFTSA-N
• XLogP: 12.11
• TPSA: 131.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 40
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.13
LogP ≤ 5	12.11
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-[[(15Z,18Z)-hexacosa-15,18-dienoyl]amino]-3-hydroxyhexadeca-4,8-dienyl] hydrogen phosphate?

The IUPAC name of 2-aminoethyl [(4E,8E)-2-[[(15Z,18Z)-hexacosa-15,18-dienoyl]amino]-3-hydroxyhexadeca-4,8-dienyl] hydrogen phosphate (CID 165250983) is 2-aminoethyl [(4E,8E)-2-[[(15Z,18Z)-hexacosa-15,18-dienoyl]amino]-3-hydroxyhexadeca-4,8-dienyl] hydrogen phosphate.

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

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

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

The InChIKey is LTHWOOVNOWHFMA-JZFVCGFTSA-N. The full InChI is InChI=1S/C44H83N2O6P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-44(48)46-42(41-52-53(49,50)51-40-39-45)43(47)37-35-33-31-29-27-14-12-10-8-6-4-2/h15-16,18-19,27,29,35,37,42-43,47H,3-14,17,20-26,28,30-34,36,38-41,45H2,1-2H3,(H,46,48)(H,49,50)/b16-15-,19-18-,29-27+,37-35+.

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

2-aminoethyl [(4E,8E)-2-[[(15Z,18Z)-hexacosa-15,18-dienoyl]amino]-3-hydroxyhexadeca-4,8-dienyl] hydrogen phosphate has a molecular weight of 767.13 g/mol, XLogP of 12.11, 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)-2-[[(15Z,18Z)-hexacosa-15,18-dienoyl]amino]-3-hydroxyhexadeca-4,8-dienyl] hydrogen phosphate is sourced from PubChem (CID 165250983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).