3-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)-1-methylpiperazin-1-ium-1-yl]ethoxy]-N-[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethyl]propanamide

C35H53N8O6+ — CID 165063199

About 3-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)-1-methylpiperazin-1-ium-1-yl]ethoxy]-N-[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethyl]propanamide

3-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)-1-methylpiperazin-1-ium-1-yl]ethoxy]-N-[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethyl]propanamide (PubChem CID 165063199) has the molecular formula C35H53N8O6+ and a molecular weight of 681.86 g/mol. Its IUPAC name is 3-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)-1-methylpiperazin-1-ium-1-yl]ethoxy]-N-[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethyl]propanamide.

Molecular Properties

• Compound Name: 3-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)-1-methylpiperazin-1-ium-1-yl]ethoxy]-N-[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethyl]propanamide
• PubChem CID: 165063199
• Molecular Formula: C35H53N8O6+
• Molecular Weight: 681.86 g/mol
• Exact Mass: 681.41
• IUPAC Name: 3-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)-1-methylpiperazin-1-ium-1-yl]ethoxy]-N-[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethyl]propanamide
• SMILES: CCCCc1nc2c([nH]1)c(N)nc1ccc(N3CC[N+](C)(CCOCCC(=O)NCCOCCOCCN4C(=O)CC(C)C4=O)CC3)cc12
• InChI: InChI=1S/C35H52N8O6/c1-4-5-6-29-39-32-27-24-26(7-8-28(27)38-34(36)33(32)40-29)41-11-14-43(3,15-12-41)16-20-47-17-9-30(44)37-10-18-48-21-22-49-19-13-42-31(45)23-25(2)35(42)46/h7-8,24-25H,4-6,9-23H2,1-3H3,(H3-,36,37,38,39,40,44)/p+1
• InChIKey: JHGGGIFRTFLDPT-UHFFFAOYSA-O
• XLogP: 2.25
• TPSA: 165.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	681.86
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)-1-methylpiperazin-1-ium-1-yl]ethoxy]-N-[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethyl]propanamide?

The IUPAC name of 3-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)-1-methylpiperazin-1-ium-1-yl]ethoxy]-N-[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethyl]propanamide (CID 165063199) is 3-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)-1-methylpiperazin-1-ium-1-yl]ethoxy]-N-[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethyl]propanamide.

What is the SMILES notation for 3-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)-1-methylpiperazin-1-ium-1-yl]ethoxy]-N-[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethyl]propanamide?

The canonical SMILES for 3-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)-1-methylpiperazin-1-ium-1-yl]ethoxy]-N-[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethyl]propanamide is CCCCc1nc2c([nH]1)c(N)nc1ccc(N3CC[N+](C)(CCOCCC(=O)NCCOCCOCCN4C(=O)CC(C)C4=O)CC3)cc12.

What is the InChIKey of 3-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)-1-methylpiperazin-1-ium-1-yl]ethoxy]-N-[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethyl]propanamide?

The InChIKey is JHGGGIFRTFLDPT-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H52N8O6/c1-4-5-6-29-39-32-27-24-26(7-8-28(27)38-34(36)33(32)40-29)41-11-14-43(3,15-12-41)16-20-47-17-9-30(44)37-10-18-48-21-22-49-19-13-42-31(45)23-25(2)35(42)46/h7-8,24-25H,4-6,9-23H2,1-3H3,(H3-,36,37,38,39,40,44)/p+1.

What are the key properties of 3-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)-1-methylpiperazin-1-ium-1-yl]ethoxy]-N-[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethyl]propanamide?

3-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)-1-methylpiperazin-1-ium-1-yl]ethoxy]-N-[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethyl]propanamide has a molecular weight of 681.86 g/mol, XLogP of 2.25, 19 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)-1-methylpiperazin-1-ium-1-yl]ethoxy]-N-[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethyl]propanamide is sourced from PubChem (CID 165063199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).