nonyl 8-[3-imidazol-1-ylpropyl-[8-[2-(3-tricyclo[4.3.1.13,8]undecanyl)acetyl]oxyoctyl]amino]octanoate

C44H77N3O4 — CID 170739594

About nonyl 8-[3-imidazol-1-ylpropyl-[8-[2-(3-tricyclo[4.3.1.13,8]undecanyl)acetyl]oxyoctyl]amino]octanoate

nonyl 8-[3-imidazol-1-ylpropyl-[8-[2-(3-tricyclo[4.3.1.13,8]undecanyl)acetyl]oxyoctyl]amino]octanoate (PubChem CID 170739594) has the molecular formula C44H77N3O4 and a molecular weight of 712.12 g/mol. Its IUPAC name is nonyl 8-[3-imidazol-1-ylpropyl-[8-[2-(3-tricyclo[4.3.1.13,8]undecanyl)acetyl]oxyoctyl]amino]octanoate.

Molecular Properties

• Compound Name: nonyl 8-[3-imidazol-1-ylpropyl-[8-[2-(3-tricyclo[4.3.1.13,8]undecanyl)acetyl]oxyoctyl]amino]octanoate
• PubChem CID: 170739594
• Molecular Formula: C44H77N3O4
• Molecular Weight: 712.12 g/mol
• Exact Mass: 711.59
• IUPAC Name: nonyl 8-[3-imidazol-1-ylpropyl-[8-[2-(3-tricyclo[4.3.1.13,8]undecanyl)acetyl]oxyoctyl]amino]octanoate
• SMILES: CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCCOC(=O)CC12CCC3CC(CC(C3)C1)C2)CCCn1ccnc1
• InChI: InChI=1S/C44H77N3O4/c1-2-3-4-5-7-13-18-30-50-42(48)21-15-10-9-12-17-26-46(27-20-28-47-29-24-45-38-47)25-16-11-6-8-14-19-31-51-43(49)37-44-23-22-39-32-40(35-44)34-41(33-39)36-44/h24,29,38-41H,2-23,25-28,30-37H2,1H3
• InChIKey: SDPZJWUTDMHINA-UHFFFAOYSA-N
• XLogP: 11.09
• TPSA: 73.66 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 31
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.12
LogP ≤ 5	11.09
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 nonyl 8-[3-imidazol-1-ylpropyl-[8-[2-(3-tricyclo[4.3.1.13,8]undecanyl)acetyl]oxyoctyl]amino]octanoate?

The IUPAC name of nonyl 8-[3-imidazol-1-ylpropyl-[8-[2-(3-tricyclo[4.3.1.13,8]undecanyl)acetyl]oxyoctyl]amino]octanoate (CID 170739594) is nonyl 8-[3-imidazol-1-ylpropyl-[8-[2-(3-tricyclo[4.3.1.13,8]undecanyl)acetyl]oxyoctyl]amino]octanoate.

What is the SMILES notation for nonyl 8-[3-imidazol-1-ylpropyl-[8-[2-(3-tricyclo[4.3.1.13,8]undecanyl)acetyl]oxyoctyl]amino]octanoate?

The canonical SMILES for nonyl 8-[3-imidazol-1-ylpropyl-[8-[2-(3-tricyclo[4.3.1.13,8]undecanyl)acetyl]oxyoctyl]amino]octanoate is CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCCOC(=O)CC12CCC3CC(CC(C3)C1)C2)CCCn1ccnc1.

What is the InChIKey of nonyl 8-[3-imidazol-1-ylpropyl-[8-[2-(3-tricyclo[4.3.1.13,8]undecanyl)acetyl]oxyoctyl]amino]octanoate?

The InChIKey is SDPZJWUTDMHINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H77N3O4/c1-2-3-4-5-7-13-18-30-50-42(48)21-15-10-9-12-17-26-46(27-20-28-47-29-24-45-38-47)25-16-11-6-8-14-19-31-51-43(49)37-44-23-22-39-32-40(35-44)34-41(33-39)36-44/h24,29,38-41H,2-23,25-28,30-37H2,1H3.

What are the key properties of nonyl 8-[3-imidazol-1-ylpropyl-[8-[2-(3-tricyclo[4.3.1.13,8]undecanyl)acetyl]oxyoctyl]amino]octanoate?

nonyl 8-[3-imidazol-1-ylpropyl-[8-[2-(3-tricyclo[4.3.1.13,8]undecanyl)acetyl]oxyoctyl]amino]octanoate has a molecular weight of 712.12 g/mol, XLogP of 11.09, 31 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for nonyl 8-[3-imidazol-1-ylpropyl-[8-[2-(3-tricyclo[4.3.1.13,8]undecanyl)acetyl]oxyoctyl]amino]octanoate is sourced from PubChem (CID 170739594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).