ethanimidoyl 4-[2-[2-[2-[[(Z)-octadec-9-enoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]benzenecarboximidate

C34H56N4O5 — CID 171841525

About ethanimidoyl 4-[2-[2-[2-[[(Z)-octadec-9-enoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]benzenecarboximidate

ethanimidoyl 4-[2-[2-[2-[[(Z)-octadec-9-enoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]benzenecarboximidate (PubChem CID 171841525) has the molecular formula C34H56N4O5 and a molecular weight of 600.85 g/mol. Its IUPAC name is ethanimidoyl 4-[2-[2-[2-[[(Z)-octadec-9-enoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]benzenecarboximidate.

Molecular Properties

• Compound Name: ethanimidoyl 4-[2-[2-[2-[[(Z)-octadec-9-enoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]benzenecarboximidate
• PubChem CID: 171841525
• Molecular Formula: C34H56N4O5
• Molecular Weight: 600.85 g/mol
• Exact Mass: 600.43
• IUPAC Name: ethanimidoyl 4-[2-[2-[2-[[(Z)-octadec-9-enoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]benzenecarboximidate
• SMILES: [H]/N=C(\O/C(C)=N/[H])c1ccc(C(=O)NCCOCCOCCNC(=O)CCCCCCC/C=C\CCCCCCCC)cc1
• InChI: InChI=1S/C34H56N4O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-32(39)37-23-25-41-27-28-42-26-24-38-34(40)31-21-19-30(20-22-31)33(36)43-29(2)35/h10-11,19-22,35-36H,3-9,12-18,23-28H2,1-2H3,(H,37,39)(H,38,40)/b11-10-,35-29+,36-33-
• InChIKey: UCUXFPLONSKWIA-ABLMGANQSA-N
• XLogP: 6.94
• TPSA: 133.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 26
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.85
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethanimidoyl 4-[2-[2-[2-[[(Z)-octadec-9-enoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]benzenecarboximidate?

The IUPAC name of ethanimidoyl 4-[2-[2-[2-[[(Z)-octadec-9-enoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]benzenecarboximidate (CID 171841525) is ethanimidoyl 4-[2-[2-[2-[[(Z)-octadec-9-enoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]benzenecarboximidate.

What is the SMILES notation for ethanimidoyl 4-[2-[2-[2-[[(Z)-octadec-9-enoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]benzenecarboximidate?

The canonical SMILES for ethanimidoyl 4-[2-[2-[2-[[(Z)-octadec-9-enoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]benzenecarboximidate is [H]/N=C(\O/C(C)=N/[H])c1ccc(C(=O)NCCOCCOCCNC(=O)CCCCCCC/C=C\CCCCCCCC)cc1.

What is the InChIKey of ethanimidoyl 4-[2-[2-[2-[[(Z)-octadec-9-enoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]benzenecarboximidate?

The InChIKey is UCUXFPLONSKWIA-ABLMGANQSA-N. The full InChI is InChI=1S/C34H56N4O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-32(39)37-23-25-41-27-28-42-26-24-38-34(40)31-21-19-30(20-22-31)33(36)43-29(2)35/h10-11,19-22,35-36H,3-9,12-18,23-28H2,1-2H3,(H,37,39)(H,38,40)/b11-10-,35-29+,36-33-.

What are the key properties of ethanimidoyl 4-[2-[2-[2-[[(Z)-octadec-9-enoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]benzenecarboximidate?

ethanimidoyl 4-[2-[2-[2-[[(Z)-octadec-9-enoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]benzenecarboximidate has a molecular weight of 600.85 g/mol, XLogP of 6.94, 26 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethanimidoyl 4-[2-[2-[2-[[(Z)-octadec-9-enoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]benzenecarboximidate is sourced from PubChem (CID 171841525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).