(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethylsulfanyl]ethyl]docosa-4,7,10,13,16,19-hexaenamide

C46H70N2O2S — CID 140612585

About (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethylsulfanyl]ethyl]docosa-4,7,10,13,16,19-hexaenamide

(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethylsulfanyl]ethyl]docosa-4,7,10,13,16,19-hexaenamide (PubChem CID 140612585) has the molecular formula C46H70N2O2S and a molecular weight of 715.14 g/mol. Its IUPAC name is (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethylsulfanyl]ethyl]docosa-4,7,10,13,16,19-hexaenamide.

Molecular Properties

• Compound Name: (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethylsulfanyl]ethyl]docosa-4,7,10,13,16,19-hexaenamide
• PubChem CID: 140612585
• Molecular Formula: C46H70N2O2S
• Molecular Weight: 715.14 g/mol
• Exact Mass: 714.52
• IUPAC Name: (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethylsulfanyl]ethyl]docosa-4,7,10,13,16,19-hexaenamide
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCSCCNC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C46H70N2O2S/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-46(50)48-42-44-51-43-41-47-45(49)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,22,24-25,27-28,30-31,33-34,36H,3-4,9-10,15-16,21,23,26,29,32,35,37-44H2,1-2H3,(H,47,49)(H,48,50)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,24-22-,27-25-,30-28-,33-31-,36-34-
• InChIKey: FNGQTAIJDKHXAA-UYABLQOYSA-N
• XLogP: 12.35
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 33
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.14
LogP ≤ 5	12.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethylsulfanyl]ethyl]docosa-4,7,10,13,16,19-hexaenamide?

The IUPAC name of (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethylsulfanyl]ethyl]docosa-4,7,10,13,16,19-hexaenamide (CID 140612585) is (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethylsulfanyl]ethyl]docosa-4,7,10,13,16,19-hexaenamide.

What is the SMILES notation for (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethylsulfanyl]ethyl]docosa-4,7,10,13,16,19-hexaenamide?

The canonical SMILES for (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethylsulfanyl]ethyl]docosa-4,7,10,13,16,19-hexaenamide is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCSCCNC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethylsulfanyl]ethyl]docosa-4,7,10,13,16,19-hexaenamide?

The InChIKey is FNGQTAIJDKHXAA-UYABLQOYSA-N. The full InChI is InChI=1S/C46H70N2O2S/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-46(50)48-42-44-51-43-41-47-45(49)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,22,24-25,27-28,30-31,33-34,36H,3-4,9-10,15-16,21,23,26,29,32,35,37-44H2,1-2H3,(H,47,49)(H,48,50)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,24-22-,27-25-,30-28-,33-31-,36-34-.

What are the key properties of (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethylsulfanyl]ethyl]docosa-4,7,10,13,16,19-hexaenamide?

(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethylsulfanyl]ethyl]docosa-4,7,10,13,16,19-hexaenamide has a molecular weight of 715.14 g/mol, XLogP of 12.35, 33 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethylsulfanyl]ethyl]docosa-4,7,10,13,16,19-hexaenamide is sourced from PubChem (CID 140612585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).