1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[6-ethoxy-7,8-dimethyl-3-(methylamino)-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl]ethanone

C27H39N6O4+ — CID 58137003

About 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[6-ethoxy-7,8-dimethyl-3-(methylamino)-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl]ethanone

1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[6-ethoxy-7,8-dimethyl-3-(methylamino)-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl]ethanone (PubChem CID 58137003) has the molecular formula C27H39N6O4+ and a molecular weight of 511.65 g/mol. Its IUPAC name is 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[6-ethoxy-7,8-dimethyl-3-(methylamino)-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[6-ethoxy-7,8-dimethyl-3-(methylamino)-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl]ethanone
• PubChem CID: 58137003
• Molecular Formula: C27H39N6O4+
• Molecular Weight: 511.65 g/mol
• Exact Mass: 511.30
• IUPAC Name: 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[6-ethoxy-7,8-dimethyl-3-(methylamino)-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl]ethanone
• SMILES: CCOc1nn2c(NC)n[n+](CC(=O)c3cc(N4CCOCC4)c(OC)c(C(C)(C)C)c3)c2c(C)c1C
• InChI: InChI=1S/C27H39N6O4/c1-9-37-24-17(2)18(3)25-32(30-26(28-7)33(25)29-24)16-22(34)19-14-20(27(4,5)6)23(35-8)21(15-19)31-10-12-36-13-11-31/h14-15H,9-13,16H2,1-8H3,(H,28,30)/q+1
• InChIKey: CUWIORLZDRIFJO-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 94.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.65
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[6-ethoxy-7,8-dimethyl-3-(methylamino)-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl]ethanone?

The IUPAC name of 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[6-ethoxy-7,8-dimethyl-3-(methylamino)-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl]ethanone (CID 58137003) is 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[6-ethoxy-7,8-dimethyl-3-(methylamino)-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl]ethanone.

What is the SMILES notation for 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[6-ethoxy-7,8-dimethyl-3-(methylamino)-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl]ethanone?

The canonical SMILES for 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[6-ethoxy-7,8-dimethyl-3-(methylamino)-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl]ethanone is CCOc1nn2c(NC)n[n+](CC(=O)c3cc(N4CCOCC4)c(OC)c(C(C)(C)C)c3)c2c(C)c1C.

What is the InChIKey of 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[6-ethoxy-7,8-dimethyl-3-(methylamino)-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl]ethanone?

The InChIKey is CUWIORLZDRIFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N6O4/c1-9-37-24-17(2)18(3)25-32(30-26(28-7)33(25)29-24)16-22(34)19-14-20(27(4,5)6)23(35-8)21(15-19)31-10-12-36-13-11-31/h14-15H,9-13,16H2,1-8H3,(H,28,30)/q+1.

What are the key properties of 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[6-ethoxy-7,8-dimethyl-3-(methylamino)-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl]ethanone?

1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[6-ethoxy-7,8-dimethyl-3-(methylamino)-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl]ethanone has a molecular weight of 511.65 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[6-ethoxy-7,8-dimethyl-3-(methylamino)-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl]ethanone is sourced from PubChem (CID 58137003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).