2-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]quinoline-8-sulfonamide

C26H28N6O3S — CID 68800168

About 2-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]quinoline-8-sulfonamide

2-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]quinoline-8-sulfonamide (PubChem CID 68800168) has the molecular formula C26H28N6O3S and a molecular weight of 504.62 g/mol. Its IUPAC name is 2-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]quinoline-8-sulfonamide.

Molecular Properties

• Compound Name: 2-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]quinoline-8-sulfonamide
• PubChem CID: 68800168
• Molecular Formula: C26H28N6O3S
• Molecular Weight: 504.62 g/mol
• Exact Mass: 504.19
• IUPAC Name: 2-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]quinoline-8-sulfonamide
• SMILES: COCCc1nc2c(N)nc3ccccc3c2n1CCCCc1ccc2cccc(S(N)(=O)=O)c2n1
• InChI: InChI=1S/C26H28N6O3S/c1-35-16-14-22-31-24-25(19-9-2-3-10-20(19)30-26(24)27)32(22)15-5-4-8-18-13-12-17-7-6-11-21(23(17)29-18)36(28,33)34/h2-3,6-7,9-13H,4-5,8,14-16H2,1H3,(H2,27,30)(H2,28,33,34)
• InChIKey: OHNXSBWALBRKTR-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 139.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.62
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]quinoline-8-sulfonamide?

The IUPAC name of 2-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]quinoline-8-sulfonamide (CID 68800168) is 2-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]quinoline-8-sulfonamide.

What is the SMILES notation for 2-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]quinoline-8-sulfonamide?

The canonical SMILES for 2-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]quinoline-8-sulfonamide is COCCc1nc2c(N)nc3ccccc3c2n1CCCCc1ccc2cccc(S(N)(=O)=O)c2n1.

What is the InChIKey of 2-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]quinoline-8-sulfonamide?

The InChIKey is OHNXSBWALBRKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O3S/c1-35-16-14-22-31-24-25(19-9-2-3-10-20(19)30-26(24)27)32(22)15-5-4-8-18-13-12-17-7-6-11-21(23(17)29-18)36(28,33)34/h2-3,6-7,9-13H,4-5,8,14-16H2,1H3,(H2,27,30)(H2,28,33,34).

What are the key properties of 2-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]quinoline-8-sulfonamide?

2-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]quinoline-8-sulfonamide has a molecular weight of 504.62 g/mol, XLogP of 3.57, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]quinoline-8-sulfonamide is sourced from PubChem (CID 68800168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).