3-hexylnonyl 8-[3-imidazol-1-ylpropyl-[8-[2-(3-pentacyclo[4.2.0.01,7.02,5.03,8]octanyl)acetyl]oxyoctyl]amino]octanoate

C47H79N3O4 — CID 178033152

About 3-hexylnonyl 8-[3-imidazol-1-ylpropyl-[8-[2-(3-pentacyclo[4.2.0.01,7.02,5.03,8]octanyl)acetyl]oxyoctyl]amino]octanoate

3-hexylnonyl 8-[3-imidazol-1-ylpropyl-[8-[2-(3-pentacyclo[4.2.0.01,7.02,5.03,8]octanyl)acetyl]oxyoctyl]amino]octanoate (PubChem CID 178033152) has the molecular formula C47H79N3O4 and a molecular weight of 750.17 g/mol. Its IUPAC name is 3-hexylnonyl 8-[3-imidazol-1-ylpropyl-[8-[2-(3-pentacyclo[4.2.0.01,7.02,5.03,8]octanyl)acetyl]oxyoctyl]amino]octanoate.

Molecular Properties

• Compound Name: 3-hexylnonyl 8-[3-imidazol-1-ylpropyl-[8-[2-(3-pentacyclo[4.2.0.01,7.02,5.03,8]octanyl)acetyl]oxyoctyl]amino]octanoate
• PubChem CID: 178033152
• Molecular Formula: C47H79N3O4
• Molecular Weight: 750.17 g/mol
• Exact Mass: 749.61
• IUPAC Name: 3-hexylnonyl 8-[3-imidazol-1-ylpropyl-[8-[2-(3-pentacyclo[4.2.0.01,7.02,5.03,8]octanyl)acetyl]oxyoctyl]amino]octanoate
• SMILES: CCCCCCC(CCCCCC)CCOC(=O)CCCCCCCN(CCCCCCCCOC(=O)CC12CC3C4C5C1C45C32)CCCn1ccnc1
• InChI: InChI=1S/C47H79N3O4/c1-3-5-7-16-23-38(24-17-8-6-4-2)26-34-54-40(51)25-18-12-11-14-20-29-49(30-22-31-50-32-27-48-37-50)28-19-13-9-10-15-21-33-53-41(52)36-46-35-39-42-43-45(46)47(42,43)44(39)46/h27,32,37-39,42-45H,3-26,28-31,33-36H2,1-2H3
• InChIKey: FPDCBXZSCHEWAW-UHFFFAOYSA-N
• XLogP: 11.19
• TPSA: 73.66 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 36
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.17
LogP ≤ 5	11.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-hexylnonyl 8-[3-imidazol-1-ylpropyl-[8-[2-(3-pentacyclo[4.2.0.01,7.02,5.03,8]octanyl)acetyl]oxyoctyl]amino]octanoate?

The IUPAC name of 3-hexylnonyl 8-[3-imidazol-1-ylpropyl-[8-[2-(3-pentacyclo[4.2.0.01,7.02,5.03,8]octanyl)acetyl]oxyoctyl]amino]octanoate (CID 178033152) is 3-hexylnonyl 8-[3-imidazol-1-ylpropyl-[8-[2-(3-pentacyclo[4.2.0.01,7.02,5.03,8]octanyl)acetyl]oxyoctyl]amino]octanoate.

What is the SMILES notation for 3-hexylnonyl 8-[3-imidazol-1-ylpropyl-[8-[2-(3-pentacyclo[4.2.0.01,7.02,5.03,8]octanyl)acetyl]oxyoctyl]amino]octanoate?

The canonical SMILES for 3-hexylnonyl 8-[3-imidazol-1-ylpropyl-[8-[2-(3-pentacyclo[4.2.0.01,7.02,5.03,8]octanyl)acetyl]oxyoctyl]amino]octanoate is CCCCCCC(CCCCCC)CCOC(=O)CCCCCCCN(CCCCCCCCOC(=O)CC12CC3C4C5C1C45C32)CCCn1ccnc1.

What is the InChIKey of 3-hexylnonyl 8-[3-imidazol-1-ylpropyl-[8-[2-(3-pentacyclo[4.2.0.01,7.02,5.03,8]octanyl)acetyl]oxyoctyl]amino]octanoate?

The InChIKey is FPDCBXZSCHEWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H79N3O4/c1-3-5-7-16-23-38(24-17-8-6-4-2)26-34-54-40(51)25-18-12-11-14-20-29-49(30-22-31-50-32-27-48-37-50)28-19-13-9-10-15-21-33-53-41(52)36-46-35-39-42-43-45(46)47(42,43)44(39)46/h27,32,37-39,42-45H,3-26,28-31,33-36H2,1-2H3.

What are the key properties of 3-hexylnonyl 8-[3-imidazol-1-ylpropyl-[8-[2-(3-pentacyclo[4.2.0.01,7.02,5.03,8]octanyl)acetyl]oxyoctyl]amino]octanoate?

3-hexylnonyl 8-[3-imidazol-1-ylpropyl-[8-[2-(3-pentacyclo[4.2.0.01,7.02,5.03,8]octanyl)acetyl]oxyoctyl]amino]octanoate has a molecular weight of 750.17 g/mol, XLogP of 11.19, 36 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hexylnonyl 8-[3-imidazol-1-ylpropyl-[8-[2-(3-pentacyclo[4.2.0.01,7.02,5.03,8]octanyl)acetyl]oxyoctyl]amino]octanoate is sourced from PubChem (CID 178033152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).