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-dicyclopropyl-2-methoxyphenyl)ethanone chloride

C29H40ClN5O3 — CID 87209916

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-dicyclopropyl-2-methoxyphenyl)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-dicyclopropyl-2-methoxyphenyl)ethanone chloride (PubChem CID 87209916) has the molecular formula C29H40ClN5O3 and a molecular weight of 542.12 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-dicyclopropyl-2-methoxyphenyl)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-dicyclopropyl-2-methoxyphenyl)ethanone chloride
• PubChem CID: 87209916
• Molecular Formula: C29H40ClN5O3
• Molecular Weight: 542.12 g/mol
• Exact Mass: 541.28
• 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-dicyclopropyl-2-methoxyphenyl)ethanone chloride
• SMILES: CCC(CC)Oc1ccc2n(n1)c(N)n[n+]2CC(=O)c1cc(C2CC2)c(C2CC2)c(C(C)(C)C)c1OC.[Cl-]
• InChI: InChI=1S/C29H40N5O3.ClH/c1-7-19(8-2)37-23-13-14-24-33(32-28(30)34(24)31-23)16-22(35)21-15-20(17-9-10-17)25(18-11-12-18)26(27(21)36-6)29(3,4)5;/h13-15,17-19H,7-12,16H2,1-6H3,(H2,30,32);1H/q+1;/p-1
• InChIKey: RCARAXGEMJYQJO-UHFFFAOYSA-M
• XLogP: 2.11
• TPSA: 95.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.12
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-dicyclopropyl-2-methoxyphenyl)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-dicyclopropyl-2-methoxyphenyl)ethanone chloride (CID 87209916) 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-dicyclopropyl-2-methoxyphenyl)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-dicyclopropyl-2-methoxyphenyl)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-dicyclopropyl-2-methoxyphenyl)ethanone chloride is CCC(CC)Oc1ccc2n(n1)c(N)n[n+]2CC(=O)c1cc(C2CC2)c(C2CC2)c(C(C)(C)C)c1OC.[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-dicyclopropyl-2-methoxyphenyl)ethanone chloride?

The InChIKey is RCARAXGEMJYQJO-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H40N5O3.ClH/c1-7-19(8-2)37-23-13-14-24-33(32-28(30)34(24)31-23)16-22(35)21-15-20(17-9-10-17)25(18-11-12-18)26(27(21)36-6)29(3,4)5;/h13-15,17-19H,7-12,16H2,1-6H3,(H2,30,32);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-dicyclopropyl-2-methoxyphenyl)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-dicyclopropyl-2-methoxyphenyl)ethanone chloride has a molecular weight of 542.12 g/mol, XLogP of 2.11, 10 rotatable bonds, 1 hydrogen bond donors, and 7 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-dicyclopropyl-2-methoxyphenyl)ethanone chloride is sourced from PubChem (CID 87209916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).