2-aminoethyl [2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-hydroxyheptadecyl] hydrogen phosphate

C41H75N2O6P — CID 165292093

About 2-aminoethyl [2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-hydroxyheptadecyl] hydrogen phosphate

2-aminoethyl [2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-hydroxyheptadecyl] hydrogen phosphate (PubChem CID 165292093) has the molecular formula C41H75N2O6P and a molecular weight of 723.03 g/mol. Its IUPAC name is 2-aminoethyl [2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-hydroxyheptadecyl] hydrogen phosphate.

Molecular Properties

• Compound Name: 2-aminoethyl [2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-hydroxyheptadecyl] hydrogen phosphate
• PubChem CID: 165292093
• Molecular Formula: C41H75N2O6P
• Molecular Weight: 723.03 g/mol
• Exact Mass: 722.54
• IUPAC Name: 2-aminoethyl [2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-hydroxyheptadecyl] hydrogen phosphate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)CCCCCCCCCCCCCC
• InChI: InChI=1S/C41H75N2O6P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-41(45)43-39(38-49-50(46,47)48-37-36-42)40(44)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,23,25,39-40,44H,3-4,6,8-10,12,14-16,19,22,24,26-38,42H2,1-2H3,(H,43,45)(H,46,47)/b7-5-,13-11-,18-17-,21-20-,25-23-
• InChIKey: SAJLMDWWOWWGHV-WHQAFXCMSA-N
• XLogP: 10.72
• TPSA: 131.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 36
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.03
LogP ≤ 5	10.72
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-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-hydroxyheptadecyl] hydrogen phosphate?

The IUPAC name of 2-aminoethyl [2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-hydroxyheptadecyl] hydrogen phosphate (CID 165292093) is 2-aminoethyl [2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-hydroxyheptadecyl] hydrogen phosphate.

What is the SMILES notation for 2-aminoethyl [2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-hydroxyheptadecyl] hydrogen phosphate?

The canonical SMILES for 2-aminoethyl [2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-hydroxyheptadecyl] hydrogen phosphate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)CCCCCCCCCCCCCC.

What is the InChIKey of 2-aminoethyl [2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-hydroxyheptadecyl] hydrogen phosphate?

The InChIKey is SAJLMDWWOWWGHV-WHQAFXCMSA-N. The full InChI is InChI=1S/C41H75N2O6P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-41(45)43-39(38-49-50(46,47)48-37-36-42)40(44)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,23,25,39-40,44H,3-4,6,8-10,12,14-16,19,22,24,26-38,42H2,1-2H3,(H,43,45)(H,46,47)/b7-5-,13-11-,18-17-,21-20-,25-23-.

What are the key properties of 2-aminoethyl [2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-hydroxyheptadecyl] hydrogen phosphate?

2-aminoethyl [2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-hydroxyheptadecyl] hydrogen phosphate has a molecular weight of 723.03 g/mol, XLogP of 10.72, 36 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-aminoethyl [2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-hydroxyheptadecyl] hydrogen phosphate is sourced from PubChem (CID 165292093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).