N-[6-(1,6-dimethoxypyridazin-1-ium-3-yl)-4,6-dimethyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide

C27H31N4O6S+ — CID 135228577

About N-[6-(1,6-dimethoxypyridazin-1-ium-3-yl)-4,6-dimethyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide

N-[6-(1,6-dimethoxypyridazin-1-ium-3-yl)-4,6-dimethyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide (PubChem CID 135228577) has the molecular formula C27H31N4O6S+ and a molecular weight of 539.63 g/mol. Its IUPAC name is N-[6-(1,6-dimethoxypyridazin-1-ium-3-yl)-4,6-dimethyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide.

Molecular Properties

• Compound Name: N-[6-(1,6-dimethoxypyridazin-1-ium-3-yl)-4,6-dimethyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide
• PubChem CID: 135228577
• Molecular Formula: C27H31N4O6S+
• Molecular Weight: 539.63 g/mol
• Exact Mass: 539.20
• IUPAC Name: N-[6-(1,6-dimethoxypyridazin-1-ium-3-yl)-4,6-dimethyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide
• SMILES: CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(C)c3c(n2)CCC(C)(c2ccc(OC)[n+](OC)n2)C3=O)cc1
• InChI: InChI=1S/C27H30N4O6S/c1-6-38(34,35)19-9-7-18(8-10-19)16-23(32)29-22-15-17(2)25-20(28-22)13-14-27(3,26(25)33)21-11-12-24(36-4)31(30-21)37-5/h7-12,15H,6,13-14,16H2,1-5H3/p+1
• InChIKey: RIFKMJIGFTYEDK-UHFFFAOYSA-O
• XLogP: 2.20
• TPSA: 128.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.63
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-(1,6-dimethoxypyridazin-1-ium-3-yl)-4,6-dimethyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide?

The IUPAC name of N-[6-(1,6-dimethoxypyridazin-1-ium-3-yl)-4,6-dimethyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide (CID 135228577) is N-[6-(1,6-dimethoxypyridazin-1-ium-3-yl)-4,6-dimethyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide.

What is the SMILES notation for N-[6-(1,6-dimethoxypyridazin-1-ium-3-yl)-4,6-dimethyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide?

The canonical SMILES for N-[6-(1,6-dimethoxypyridazin-1-ium-3-yl)-4,6-dimethyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide is CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(C)c3c(n2)CCC(C)(c2ccc(OC)[n+](OC)n2)C3=O)cc1.

What is the InChIKey of N-[6-(1,6-dimethoxypyridazin-1-ium-3-yl)-4,6-dimethyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide?

The InChIKey is RIFKMJIGFTYEDK-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H30N4O6S/c1-6-38(34,35)19-9-7-18(8-10-19)16-23(32)29-22-15-17(2)25-20(28-22)13-14-27(3,26(25)33)21-11-12-24(36-4)31(30-21)37-5/h7-12,15H,6,13-14,16H2,1-5H3/p+1.

What are the key properties of N-[6-(1,6-dimethoxypyridazin-1-ium-3-yl)-4,6-dimethyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide?

N-[6-(1,6-dimethoxypyridazin-1-ium-3-yl)-4,6-dimethyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide has a molecular weight of 539.63 g/mol, XLogP of 2.20, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(1,6-dimethoxypyridazin-1-ium-3-yl)-4,6-dimethyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide is sourced from PubChem (CID 135228577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).