2-aminoethyl [2-[[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]amino]-3-hydroxyicosyl] hydrogen phosphate

C48H89N2O6P — CID 165267846

About 2-aminoethyl [2-[[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]amino]-3-hydroxyicosyl] hydrogen phosphate

2-aminoethyl [2-[[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]amino]-3-hydroxyicosyl] hydrogen phosphate (PubChem CID 165267846) has the molecular formula C48H89N2O6P and a molecular weight of 821.22 g/mol. Its IUPAC name is 2-aminoethyl [2-[[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]amino]-3-hydroxyicosyl] hydrogen phosphate.

Molecular Properties

• Compound Name: 2-aminoethyl [2-[[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]amino]-3-hydroxyicosyl] hydrogen phosphate
• PubChem CID: 165267846
• Molecular Formula: C48H89N2O6P
• Molecular Weight: 821.22 g/mol
• Exact Mass: 820.65
• IUPAC Name: 2-aminoethyl [2-[[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]amino]-3-hydroxyicosyl] hydrogen phosphate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C48H89N2O6P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-42-48(52)50-46(45-56-57(53,54)55-44-43-49)47(51)41-39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,24-25,46-47,51H,3-4,6,8-10,12,14-16,18,20,23,26-45,49H2,1-2H3,(H,50,52)(H,53,54)/b7-5-,13-11-,19-17-,22-21-,25-24-
• InChIKey: OIOQIDNEUUZMPA-DXYSBNJOSA-N
• XLogP: 13.45
• TPSA: 131.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 43
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.22
LogP ≤ 5	13.45
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 [2-[[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]amino]-3-hydroxyicosyl] hydrogen phosphate?

The IUPAC name of 2-aminoethyl [2-[[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]amino]-3-hydroxyicosyl] hydrogen phosphate (CID 165267846) is 2-aminoethyl [2-[[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]amino]-3-hydroxyicosyl] hydrogen phosphate.

What is the SMILES notation for 2-aminoethyl [2-[[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]amino]-3-hydroxyicosyl] hydrogen phosphate?

The canonical SMILES for 2-aminoethyl [2-[[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]amino]-3-hydroxyicosyl] hydrogen phosphate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of 2-aminoethyl [2-[[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]amino]-3-hydroxyicosyl] hydrogen phosphate?

The InChIKey is OIOQIDNEUUZMPA-DXYSBNJOSA-N. The full InChI is InChI=1S/C48H89N2O6P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-42-48(52)50-46(45-56-57(53,54)55-44-43-49)47(51)41-39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,24-25,46-47,51H,3-4,6,8-10,12,14-16,18,20,23,26-45,49H2,1-2H3,(H,50,52)(H,53,54)/b7-5-,13-11-,19-17-,22-21-,25-24-.

What are the key properties of 2-aminoethyl [2-[[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]amino]-3-hydroxyicosyl] hydrogen phosphate?

2-aminoethyl [2-[[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]amino]-3-hydroxyicosyl] hydrogen phosphate has a molecular weight of 821.22 g/mol, XLogP of 13.45, 43 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-aminoethyl [2-[[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]amino]-3-hydroxyicosyl] hydrogen phosphate is sourced from PubChem (CID 165267846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).