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

C49H91N2O6P — CID 165268746

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

2-aminoethyl [2-[[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]amino]-3-hydroxyhenicosyl] hydrogen phosphate (PubChem CID 165268746) has the molecular formula C49H91N2O6P and a molecular weight of 835.25 g/mol. Its IUPAC name is 2-aminoethyl [2-[[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]amino]-3-hydroxyhenicosyl] hydrogen phosphate.

Molecular Properties

• Compound Name: 2-aminoethyl [2-[[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]amino]-3-hydroxyhenicosyl] hydrogen phosphate
• PubChem CID: 165268746
• Molecular Formula: C49H91N2O6P
• Molecular Weight: 835.25 g/mol
• Exact Mass: 834.66
• IUPAC Name: 2-aminoethyl [2-[[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]amino]-3-hydroxyhenicosyl] 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)CCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C49H91N2O6P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-29-31-33-35-37-39-41-43-49(53)51-47(46-57-58(54,55)56-45-44-50)48(52)42-40-38-36-34-32-30-28-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,25-26,47-48,52H,3-4,6,8-10,12,14-16,18,20-21,24,27-46,50H2,1-2H3,(H,51,53)(H,54,55)/b7-5-,13-11-,19-17-,23-22-,26-25-
• InChIKey: OMFHMFVUDNOEJZ-ZJVUXIJXSA-N
• XLogP: 13.84
• TPSA: 131.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 44
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.25
LogP ≤ 5	13.84
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-hydroxyhenicosyl] hydrogen phosphate?

The IUPAC name of 2-aminoethyl [2-[[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]amino]-3-hydroxyhenicosyl] hydrogen phosphate (CID 165268746) is 2-aminoethyl [2-[[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]amino]-3-hydroxyhenicosyl] 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-hydroxyhenicosyl] hydrogen phosphate?

The canonical SMILES for 2-aminoethyl [2-[[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]amino]-3-hydroxyhenicosyl] 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)CCCCCCCCCCCCCCCCCC.

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

The InChIKey is OMFHMFVUDNOEJZ-ZJVUXIJXSA-N. The full InChI is InChI=1S/C49H91N2O6P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-29-31-33-35-37-39-41-43-49(53)51-47(46-57-58(54,55)56-45-44-50)48(52)42-40-38-36-34-32-30-28-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,25-26,47-48,52H,3-4,6,8-10,12,14-16,18,20-21,24,27-46,50H2,1-2H3,(H,51,53)(H,54,55)/b7-5-,13-11-,19-17-,23-22-,26-25-.

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

2-aminoethyl [2-[[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]amino]-3-hydroxyhenicosyl] hydrogen phosphate has a molecular weight of 835.25 g/mol, XLogP of 13.84, 44 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-hydroxyhenicosyl] hydrogen phosphate is sourced from PubChem (CID 165268746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).