2-[3-amino-6-chloro-7-(diethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl]-1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)ethanone

C26H37ClN7O3+ — CID 58136990

About 2-[3-amino-6-chloro-7-(diethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl]-1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)ethanone

2-[3-amino-6-chloro-7-(diethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl]-1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)ethanone (PubChem CID 58136990) has the molecular formula C26H37ClN7O3+ and a molecular weight of 531.08 g/mol. Its IUPAC name is 2-[3-amino-6-chloro-7-(diethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl]-1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)ethanone.

Molecular Properties

• Compound Name: 2-[3-amino-6-chloro-7-(diethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl]-1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)ethanone
• PubChem CID: 58136990
• Molecular Formula: C26H37ClN7O3+
• Molecular Weight: 531.08 g/mol
• Exact Mass: 530.26
• IUPAC Name: 2-[3-amino-6-chloro-7-(diethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl]-1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)ethanone
• SMILES: CCN(CC)c1cc2n(nc1Cl)c(N)n[n+]2CC(=O)c1cc(N2CCOCC2)c(OC)c(C(C)(C)C)c1
• InChI: InChI=1S/C26H37ClN7O3/c1-7-31(8-2)20-15-22-33(30-25(28)34(22)29-24(20)27)16-21(35)17-13-18(26(3,4)5)23(36-6)19(14-17)32-9-11-37-12-10-32/h13-15H,7-12,16H2,1-6H3,(H2,28,30)/q+1
• InChIKey: GIVULECQCZBOAH-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 102.10 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	531.08
LogP ≤ 5	3.12
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 2-[3-amino-6-chloro-7-(diethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl]-1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)ethanone?

The IUPAC name of 2-[3-amino-6-chloro-7-(diethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl]-1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)ethanone (CID 58136990) is 2-[3-amino-6-chloro-7-(diethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl]-1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)ethanone.

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

The canonical SMILES for 2-[3-amino-6-chloro-7-(diethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl]-1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)ethanone is CCN(CC)c1cc2n(nc1Cl)c(N)n[n+]2CC(=O)c1cc(N2CCOCC2)c(OC)c(C(C)(C)C)c1.

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

The InChIKey is GIVULECQCZBOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37ClN7O3/c1-7-31(8-2)20-15-22-33(30-25(28)34(22)29-24(20)27)16-21(35)17-13-18(26(3,4)5)23(36-6)19(14-17)32-9-11-37-12-10-32/h13-15H,7-12,16H2,1-6H3,(H2,28,30)/q+1.

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

2-[3-amino-6-chloro-7-(diethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl]-1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)ethanone has a molecular weight of 531.08 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-amino-6-chloro-7-(diethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl]-1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)ethanone is sourced from PubChem (CID 58136990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).