2-(3-amino-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl)-1-(3-tert-butyl-4,5-diethoxyphenyl)ethanone chloride

C26H38ClN5O4 — CID 87210291

About 2-(3-amino-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl)-1-(3-tert-butyl-4,5-diethoxyphenyl)ethanone chloride

2-(3-amino-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl)-1-(3-tert-butyl-4,5-diethoxyphenyl)ethanone chloride (PubChem CID 87210291) has the molecular formula C26H38ClN5O4 and a molecular weight of 520.07 g/mol. Its IUPAC name is 2-(3-amino-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl)-1-(3-tert-butyl-4,5-diethoxyphenyl)ethanone chloride.

Molecular Properties

• Compound Name: 2-(3-amino-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl)-1-(3-tert-butyl-4,5-diethoxyphenyl)ethanone chloride
• PubChem CID: 87210291
• Molecular Formula: C26H38ClN5O4
• Molecular Weight: 520.07 g/mol
• Exact Mass: 519.26
• IUPAC Name: 2-(3-amino-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl)-1-(3-tert-butyl-4,5-diethoxyphenyl)ethanone chloride
• SMILES: CCOc1cc(C(=O)C[n+]2nc(N)n3nc(OC(CC)CC)ccc32)cc(C(C)(C)C)c1OCC.[Cl-]
• InChI: InChI=1S/C26H38N5O4.ClH/c1-8-18(9-2)35-22-12-13-23-30(29-25(27)31(23)28-22)16-20(32)17-14-19(26(5,6)7)24(34-11-4)21(15-17)33-10-3;/h12-15,18H,8-11,16H2,1-7H3,(H2,27,29);1H/q+1;/p-1
• InChIKey: ZOCDTCQOFSVUEG-UHFFFAOYSA-M
• XLogP: 1.15
• TPSA: 104.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.07
LogP ≤ 5	1.15
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 2-(3-amino-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl)-1-(3-tert-butyl-4,5-diethoxyphenyl)ethanone chloride?

The IUPAC name of 2-(3-amino-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl)-1-(3-tert-butyl-4,5-diethoxyphenyl)ethanone chloride (CID 87210291) is 2-(3-amino-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl)-1-(3-tert-butyl-4,5-diethoxyphenyl)ethanone chloride.

What is the SMILES notation for 2-(3-amino-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl)-1-(3-tert-butyl-4,5-diethoxyphenyl)ethanone chloride?

The canonical SMILES for 2-(3-amino-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl)-1-(3-tert-butyl-4,5-diethoxyphenyl)ethanone chloride is CCOc1cc(C(=O)C[n+]2nc(N)n3nc(OC(CC)CC)ccc32)cc(C(C)(C)C)c1OCC.[Cl-].

What is the InChIKey of 2-(3-amino-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl)-1-(3-tert-butyl-4,5-diethoxyphenyl)ethanone chloride?

The InChIKey is ZOCDTCQOFSVUEG-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H38N5O4.ClH/c1-8-18(9-2)35-22-12-13-23-30(29-25(27)31(23)28-22)16-20(32)17-14-19(26(5,6)7)24(34-11-4)21(15-17)33-10-3;/h12-15,18H,8-11,16H2,1-7H3,(H2,27,29);1H/q+1;/p-1.

What are the key properties of 2-(3-amino-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl)-1-(3-tert-butyl-4,5-diethoxyphenyl)ethanone chloride?

2-(3-amino-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl)-1-(3-tert-butyl-4,5-diethoxyphenyl)ethanone chloride has a molecular weight of 520.07 g/mol, XLogP of 1.15, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-amino-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl)-1-(3-tert-butyl-4,5-diethoxyphenyl)ethanone chloride is sourced from PubChem (CID 87210291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).