(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide

C33H53N3O2 — CID 71061447

About (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide

(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide (PubChem CID 71061447) has the molecular formula C33H53N3O2 and a molecular weight of 523.81 g/mol. Its IUPAC name is (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide.

Molecular Properties

• Compound Name: (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide
• PubChem CID: 71061447
• Molecular Formula: C33H53N3O2
• Molecular Weight: 523.81 g/mol
• Exact Mass: 523.41
• IUPAC Name: (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]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)NCCNC(=O)CC1(CN)CCCCC1
• InChI: InChI=1S/C33H53N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24-31(37)35-27-28-36-32(38)29-33(30-34)25-22-20-23-26-33/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-30,34H2,1H3,(H,35,37)(H,36,38)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
• InChIKey: GYVFCPISHCJFDA-KUBAVDMBSA-N
• XLogP: 7.00
• TPSA: 84.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 20
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.81
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	3
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-[1-(aminomethyl)cyclohexyl]acetyl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide?

The IUPAC name of (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide (CID 71061447) is (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide.

What is the SMILES notation for (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide?

The canonical SMILES for (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]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)NCCNC(=O)CC1(CN)CCCCC1.

What is the InChIKey of (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide?

The InChIKey is GYVFCPISHCJFDA-KUBAVDMBSA-N. The full InChI is InChI=1S/C33H53N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24-31(37)35-27-28-36-32(38)29-33(30-34)25-22-20-23-26-33/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-30,34H2,1H3,(H,35,37)(H,36,38)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-.

What are the key properties of (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide?

(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide has a molecular weight of 523.81 g/mol, XLogP of 7.00, 20 rotatable bonds, 3 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-[1-(aminomethyl)cyclohexyl]acetyl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide is sourced from PubChem (CID 71061447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).