[(Z)-non-2-enyl] 9-[3-[[6-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxy-6-oxohexyl]-[9-[(Z)-non-2-enoxy]-9-oxononyl]amino]propyl-[9-[(Z)-non-2-enoxy]-9-oxononyl]amino]nonanoate

C80H136N6O9 — CID 168796233

About [(Z)-non-2-enyl] 9-[3-[[6-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxy-6-oxohexyl]-[9-[(Z)-non-2-enoxy]-9-oxononyl]amino]propyl-[9-[(Z)-non-2-enoxy]-9-oxononyl]amino]nonanoate

[(Z)-non-2-enyl] 9-[3-[[6-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxy-6-oxohexyl]-[9-[(Z)-non-2-enoxy]-9-oxononyl]amino]propyl-[9-[(Z)-non-2-enoxy]-9-oxononyl]amino]nonanoate (PubChem CID 168796233) has the molecular formula C80H136N6O9 and a molecular weight of 1326.00 g/mol. Its IUPAC name is [(Z)-non-2-enyl] 9-[3-[[6-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxy-6-oxohexyl]-[9-[(Z)-non-2-enoxy]-9-oxononyl]amino]propyl-[9-[(Z)-non-2-enoxy]-9-oxononyl]amino]nonanoate.

Molecular Properties

• Compound Name: [(Z)-non-2-enyl] 9-[3-[[6-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxy-6-oxohexyl]-[9-[(Z)-non-2-enoxy]-9-oxononyl]amino]propyl-[9-[(Z)-non-2-enoxy]-9-oxononyl]amino]nonanoate
• PubChem CID: 168796233
• Molecular Formula: C80H136N6O9
• Molecular Weight: 1326.00 g/mol
• Exact Mass: 1325.04
• IUPAC Name: [(Z)-non-2-enyl] 9-[3-[[6-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxy-6-oxohexyl]-[9-[(Z)-non-2-enoxy]-9-oxononyl]amino]propyl-[9-[(Z)-non-2-enoxy]-9-oxononyl]amino]nonanoate
• SMILES: CCCCCC/C=C\COC(=O)CCCCCCCCN(CCCCCCCCC(=O)OC/C=C\CCCCCC)CCCN(CCCCCCCCC(=O)OC/C=C\CCCCCC)CCCCCC(=O)OC(C)(C)Cn1c(COCC)nc2c(N)nc3ccccc3c21
• InChI: InChI=1S/C80H136N6O9/c1-7-11-14-17-26-35-49-65-92-73(87)55-39-29-20-23-32-45-59-84(60-46-33-24-21-30-40-56-74(88)93-66-50-36-27-18-15-12-8-2)63-52-64-85(61-47-34-25-22-31-41-57-75(89)94-67-51-37-28-19-16-13-9-3)62-48-38-42-58-76(90)95-80(5,6)69-86-72(68-91-10-4)83-77-78(86)70-53-43-44-54-71(70)82-79(77)81/h35-37,43-44,49-51,53-54H,7-34,38-42,45-48,52,55-69H2,1-6H3,(H2,81,82)/b49-35-,50-36-,51-37-
• InChIKey: FSANYFUZJSQZGJ-ORQGSSHASA-N
• XLogP: 19.98
• TPSA: 177.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 64
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1326.00
LogP ≤ 5	19.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-non-2-enyl] 9-[3-[[6-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxy-6-oxohexyl]-[9-[(Z)-non-2-enoxy]-9-oxononyl]amino]propyl-[9-[(Z)-non-2-enoxy]-9-oxononyl]amino]nonanoate?

The IUPAC name of [(Z)-non-2-enyl] 9-[3-[[6-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxy-6-oxohexyl]-[9-[(Z)-non-2-enoxy]-9-oxononyl]amino]propyl-[9-[(Z)-non-2-enoxy]-9-oxononyl]amino]nonanoate (CID 168796233) is [(Z)-non-2-enyl] 9-[3-[[6-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxy-6-oxohexyl]-[9-[(Z)-non-2-enoxy]-9-oxononyl]amino]propyl-[9-[(Z)-non-2-enoxy]-9-oxononyl]amino]nonanoate.

What is the SMILES notation for [(Z)-non-2-enyl] 9-[3-[[6-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxy-6-oxohexyl]-[9-[(Z)-non-2-enoxy]-9-oxononyl]amino]propyl-[9-[(Z)-non-2-enoxy]-9-oxononyl]amino]nonanoate?

The canonical SMILES for [(Z)-non-2-enyl] 9-[3-[[6-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxy-6-oxohexyl]-[9-[(Z)-non-2-enoxy]-9-oxononyl]amino]propyl-[9-[(Z)-non-2-enoxy]-9-oxononyl]amino]nonanoate is CCCCCC/C=C\COC(=O)CCCCCCCCN(CCCCCCCCC(=O)OC/C=C\CCCCCC)CCCN(CCCCCCCCC(=O)OC/C=C\CCCCCC)CCCCCC(=O)OC(C)(C)Cn1c(COCC)nc2c(N)nc3ccccc3c21.

What is the InChIKey of [(Z)-non-2-enyl] 9-[3-[[6-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxy-6-oxohexyl]-[9-[(Z)-non-2-enoxy]-9-oxononyl]amino]propyl-[9-[(Z)-non-2-enoxy]-9-oxononyl]amino]nonanoate?

The InChIKey is FSANYFUZJSQZGJ-ORQGSSHASA-N. The full InChI is InChI=1S/C80H136N6O9/c1-7-11-14-17-26-35-49-65-92-73(87)55-39-29-20-23-32-45-59-84(60-46-33-24-21-30-40-56-74(88)93-66-50-36-27-18-15-12-8-2)63-52-64-85(61-47-34-25-22-31-41-57-75(89)94-67-51-37-28-19-16-13-9-3)62-48-38-42-58-76(90)95-80(5,6)69-86-72(68-91-10-4)83-77-78(86)70-53-43-44-54-71(70)82-79(77)81/h35-37,43-44,49-51,53-54H,7-34,38-42,45-48,52,55-69H2,1-6H3,(H2,81,82)/b49-35-,50-36-,51-37-.

What are the key properties of [(Z)-non-2-enyl] 9-[3-[[6-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxy-6-oxohexyl]-[9-[(Z)-non-2-enoxy]-9-oxononyl]amino]propyl-[9-[(Z)-non-2-enoxy]-9-oxononyl]amino]nonanoate?

[(Z)-non-2-enyl] 9-[3-[[6-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxy-6-oxohexyl]-[9-[(Z)-non-2-enoxy]-9-oxononyl]amino]propyl-[9-[(Z)-non-2-enoxy]-9-oxononyl]amino]nonanoate has a molecular weight of 1326.00 g/mol, XLogP of 19.98, 64 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-non-2-enyl] 9-[3-[[6-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxy-6-oxohexyl]-[9-[(Z)-non-2-enoxy]-9-oxononyl]amino]propyl-[9-[(Z)-non-2-enoxy]-9-oxononyl]amino]nonanoate is sourced from PubChem (CID 168796233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).