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

C25H36ClN5O4 — CID 87209888

About 2-(3-amino-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl)-1-[3-tert-butyl-5-(2-methoxyethoxy)phenyl]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-5-(2-methoxyethoxy)phenyl]ethanone chloride (PubChem CID 87209888) has the molecular formula C25H36ClN5O4 and a molecular weight of 506.05 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-5-(2-methoxyethoxy)phenyl]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-5-(2-methoxyethoxy)phenyl]ethanone chloride
• PubChem CID: 87209888
• Molecular Formula: C25H36ClN5O4
• Molecular Weight: 506.05 g/mol
• Exact Mass: 505.25
• 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-5-(2-methoxyethoxy)phenyl]ethanone chloride
• SMILES: CCC(CC)Oc1ccc2n(n1)c(N)n[n+]2CC(=O)c1cc(OCCOC)cc(C(C)(C)C)c1.[Cl-]
• InChI: InChI=1S/C25H36N5O4.ClH/c1-7-19(8-2)34-22-9-10-23-29(28-24(26)30(23)27-22)16-21(31)17-13-18(25(3,4)5)15-20(14-17)33-12-11-32-6;/h9-10,13-15,19H,7-8,11-12,16H2,1-6H3,(H2,26,28);1H/q+1;/p-1
• InChIKey: PVSFEONINNZRRE-UHFFFAOYSA-M
• XLogP: 0.38
• TPSA: 104.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.05
LogP ≤ 5	0.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-5-(2-methoxyethoxy)phenyl]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-5-(2-methoxyethoxy)phenyl]ethanone chloride (CID 87209888) is 2-(3-amino-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl)-1-[3-tert-butyl-5-(2-methoxyethoxy)phenyl]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-5-(2-methoxyethoxy)phenyl]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-5-(2-methoxyethoxy)phenyl]ethanone chloride is CCC(CC)Oc1ccc2n(n1)c(N)n[n+]2CC(=O)c1cc(OCCOC)cc(C(C)(C)C)c1.[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-5-(2-methoxyethoxy)phenyl]ethanone chloride?

The InChIKey is PVSFEONINNZRRE-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H36N5O4.ClH/c1-7-19(8-2)34-22-9-10-23-29(28-24(26)30(23)27-22)16-21(31)17-13-18(25(3,4)5)15-20(14-17)33-12-11-32-6;/h9-10,13-15,19H,7-8,11-12,16H2,1-6H3,(H2,26,28);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-5-(2-methoxyethoxy)phenyl]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-5-(2-methoxyethoxy)phenyl]ethanone chloride has a molecular weight of 506.05 g/mol, XLogP of 0.38, 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-5-(2-methoxyethoxy)phenyl]ethanone chloride is sourced from PubChem (CID 87209888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).