N-[3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-5-yl]-4-hydroxypyridin-1-ium-1-sulfonamide

C25H24N7O6S+ — CID 166002238

About N-[3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-5-yl]-4-hydroxypyridin-1-ium-1-sulfonamide

N-[3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-5-yl]-4-hydroxypyridin-1-ium-1-sulfonamide (PubChem CID 166002238) has the molecular formula C25H24N7O6S+ and a molecular weight of 550.58 g/mol. Its IUPAC name is N-[3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-5-yl]-4-hydroxypyridin-1-ium-1-sulfonamide.

Molecular Properties

• Compound Name: N-[3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-5-yl]-4-hydroxypyridin-1-ium-1-sulfonamide
• PubChem CID: 166002238
• Molecular Formula: C25H24N7O6S+
• Molecular Weight: 550.58 g/mol
• Exact Mass: 550.15
• IUPAC Name: N-[3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-5-yl]-4-hydroxypyridin-1-ium-1-sulfonamide
• SMILES: CCOc1cccc(-c2nc3ncc(NS(=O)(=O)[n+]4ccc(O)cc4)nc3n2-c2c(OC)cccc2OC)n1
• InChI: InChI=1S/C25H23N7O6S/c1-4-38-21-10-5-7-17(27-21)24-29-23-25(32(24)22-18(36-2)8-6-9-19(22)37-3)28-20(15-26-23)30-39(34,35)31-13-11-16(33)12-14-31/h5-15H,4H2,1-3H3,(H,27,28,30)/p+1
• InChIKey: YFBDRDTZAOWZJC-UHFFFAOYSA-O
• XLogP: 2.49
• TPSA: 154.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.58
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-5-yl]-4-hydroxypyridin-1-ium-1-sulfonamide?

The IUPAC name of N-[3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-5-yl]-4-hydroxypyridin-1-ium-1-sulfonamide (CID 166002238) is N-[3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-5-yl]-4-hydroxypyridin-1-ium-1-sulfonamide.

What is the SMILES notation for N-[3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-5-yl]-4-hydroxypyridin-1-ium-1-sulfonamide?

The canonical SMILES for N-[3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-5-yl]-4-hydroxypyridin-1-ium-1-sulfonamide is CCOc1cccc(-c2nc3ncc(NS(=O)(=O)[n+]4ccc(O)cc4)nc3n2-c2c(OC)cccc2OC)n1.

What is the InChIKey of N-[3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-5-yl]-4-hydroxypyridin-1-ium-1-sulfonamide?

The InChIKey is YFBDRDTZAOWZJC-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H23N7O6S/c1-4-38-21-10-5-7-17(27-21)24-29-23-25(32(24)22-18(36-2)8-6-9-19(22)37-3)28-20(15-26-23)30-39(34,35)31-13-11-16(33)12-14-31/h5-15H,4H2,1-3H3,(H,27,28,30)/p+1.

What are the key properties of N-[3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-5-yl]-4-hydroxypyridin-1-ium-1-sulfonamide?

N-[3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-5-yl]-4-hydroxypyridin-1-ium-1-sulfonamide has a molecular weight of 550.58 g/mol, XLogP of 2.49, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-5-yl]-4-hydroxypyridin-1-ium-1-sulfonamide is sourced from PubChem (CID 166002238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).