2,4-dimethyl-3-(3-methyl-1-benzothiophen-2-yl)pyridazino[4,3-b]quinoxalin-2-ium;2-methyl-3-(3-methyl-1-benzothiophen-2-yl)-[1,2,4]triazino[5,6-b]quinoxalin-2-ium;2,6,7-trimethyl-3-(3-methyl-1-benzothiophen-2-yl)pyrazino[2,3-e][1,2,4]triazin-2-ium;2,4,6-trimethyl-3-(3-methyl-1-benzothiophen-2-yl)-7-(trifluoromethyl)pyrazino[2,3-c]pyridazin-2-ium

C76H63F3N18S4+4 — CID 159266659

About 2,4-dimethyl-3-(3-methyl-1-benzothiophen-2-yl)pyridazino[4,3-b]quinoxalin-2-ium;2-methyl-3-(3-methyl-1-benzothiophen-2-yl)-[1,2,4]triazino[5,6-b]quinoxalin-2-ium;2,6,7-trimethyl-3-(3-methyl-1-benzothiophen-2-yl)pyrazino[2,3-e][1,2,4]triazin-2-ium;2,4,6-trimethyl-3-(3-methyl-1-benzothiophen-2-yl)-7-(trifluoromethyl)pyrazino[2,3-c]pyridazin-2-ium

2,4-dimethyl-3-(3-methyl-1-benzothiophen-2-yl)pyridazino[4,3-b]quinoxalin-2-ium;2-methyl-3-(3-methyl-1-benzothiophen-2-yl)-[1,2,4]triazino[5,6-b]quinoxalin-2-ium;2,6,7-trimethyl-3-(3-methyl-1-benzothiophen-2-yl)pyrazino[2,3-e][1,2,4]triazin-2-ium;2,4,6-trimethyl-3-(3-methyl-1-benzothiophen-2-yl)-7-(trifluoromethyl)pyrazino[2,3-c]pyridazin-2-ium (PubChem CID 159266659) has the molecular formula C76H63F3N18S4+4 and a molecular weight of 1413.73 g/mol. Its IUPAC name is 2,4-dimethyl-3-(3-methyl-1-benzothiophen-2-yl)pyridazino[4,3-b]quinoxalin-2-ium;2-methyl-3-(3-methyl-1-benzothiophen-2-yl)-[1,2,4]triazino[5,6-b]quinoxalin-2-ium;2,6,7-trimethyl-3-(3-methyl-1-benzothiophen-2-yl)pyrazino[2,3-e][1,2,4]triazin-2-ium;2,4,6-trimethyl-3-(3-methyl-1-benzothiophen-2-yl)-7-(trifluoromethyl)pyrazino[2,3-c]pyridazin-2-ium.

Molecular Properties

• Compound Name: 2,4-dimethyl-3-(3-methyl-1-benzothiophen-2-yl)pyridazino[4,3-b]quinoxalin-2-ium;2-methyl-3-(3-methyl-1-benzothiophen-2-yl)-[1,2,4]triazino[5,6-b]quinoxalin-2-ium;2,6,7-trimethyl-3-(3-methyl-1-benzothiophen-2-yl)pyrazino[2,3-e][1,2,4]triazin-2-ium;2,4,6-trimethyl-3-(3-methyl-1-benzothiophen-2-yl)-7-(trifluoromethyl)pyrazino[2,3-c]pyridazin-2-ium
• PubChem CID: 159266659
• Molecular Formula: C76H63F3N18S4+4
• Molecular Weight: 1413.73 g/mol
• Exact Mass: 1412.43
• IUPAC Name: 2,4-dimethyl-3-(3-methyl-1-benzothiophen-2-yl)pyridazino[4,3-b]quinoxalin-2-ium;2-methyl-3-(3-methyl-1-benzothiophen-2-yl)-[1,2,4]triazino[5,6-b]quinoxalin-2-ium;2,6,7-trimethyl-3-(3-methyl-1-benzothiophen-2-yl)pyrazino[2,3-e][1,2,4]triazin-2-ium;2,4,6-trimethyl-3-(3-methyl-1-benzothiophen-2-yl)-7-(trifluoromethyl)pyrazino[2,3-c]pyridazin-2-ium
• SMILES: Cc1c(-c2c(C)c3nc4ccccc4nc3n[n+]2C)sc2ccccc12.Cc1c(-c2nc3nc4ccccc4nc3n[n+]2C)sc2ccccc12.Cc1nc2c(C)c(-c3sc4ccccc4c3C)[n+](C)nc2nc1C(F)(F)F.Cc1nc2nc(-c3sc4ccccc4c3C)[n+](C)nc2nc1C
• InChI: InChI=1S/C21H17N4S.C19H16F3N4S.C19H14N5S.C17H16N5S/c1-12-14-8-4-7-11-17(14)26-20(12)19-13(2)18-21(24-25(19)3)23-16-10-6-5-9-15(16)22-18;1-9-12-7-5-6-8-13(12)27-16(9)15-10(2)14-18(25-26(15)4)24-17(11(3)23-14)19(20,21)22;1-11-12-7-3-6-10-15(12)25-16(11)19-22-17-18(23-24(19)2)21-14-9-5-4-8-13(14)20-17;1-9-12-7-5-6-8-13(12)23-14(9)17-20-15-16(21-22(17)4)19-11(3)10(2)18-15/h4-11H,1-3H3;5-8H,1-4H3;3-10H,1-2H3;5-8H,1-4H3/q4*+1
• InChIKey: JUAHSQISFUGYKE-UHFFFAOYSA-N
• XLogP: 15.81
• TPSA: 195.98 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 4
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1413.73
LogP ≤ 5	15.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-3-(3-methyl-1-benzothiophen-2-yl)pyridazino[4,3-b]quinoxalin-2-ium;2-methyl-3-(3-methyl-1-benzothiophen-2-yl)-[1,2,4]triazino[5,6-b]quinoxalin-2-ium;2,6,7-trimethyl-3-(3-methyl-1-benzothiophen-2-yl)pyrazino[2,3-e][1,2,4]triazin-2-ium;2,4,6-trimethyl-3-(3-methyl-1-benzothiophen-2-yl)-7-(trifluoromethyl)pyrazino[2,3-c]pyridazin-2-ium?

The IUPAC name of 2,4-dimethyl-3-(3-methyl-1-benzothiophen-2-yl)pyridazino[4,3-b]quinoxalin-2-ium;2-methyl-3-(3-methyl-1-benzothiophen-2-yl)-[1,2,4]triazino[5,6-b]quinoxalin-2-ium;2,6,7-trimethyl-3-(3-methyl-1-benzothiophen-2-yl)pyrazino[2,3-e][1,2,4]triazin-2-ium;2,4,6-trimethyl-3-(3-methyl-1-benzothiophen-2-yl)-7-(trifluoromethyl)pyrazino[2,3-c]pyridazin-2-ium (CID 159266659) is 2,4-dimethyl-3-(3-methyl-1-benzothiophen-2-yl)pyridazino[4,3-b]quinoxalin-2-ium;2-methyl-3-(3-methyl-1-benzothiophen-2-yl)-[1,2,4]triazino[5,6-b]quinoxalin-2-ium;2,6,7-trimethyl-3-(3-methyl-1-benzothiophen-2-yl)pyrazino[2,3-e][1,2,4]triazin-2-ium;2,4,6-trimethyl-3-(3-methyl-1-benzothiophen-2-yl)-7-(trifluoromethyl)pyrazino[2,3-c]pyridazin-2-ium.

What is the SMILES notation for 2,4-dimethyl-3-(3-methyl-1-benzothiophen-2-yl)pyridazino[4,3-b]quinoxalin-2-ium;2-methyl-3-(3-methyl-1-benzothiophen-2-yl)-[1,2,4]triazino[5,6-b]quinoxalin-2-ium;2,6,7-trimethyl-3-(3-methyl-1-benzothiophen-2-yl)pyrazino[2,3-e][1,2,4]triazin-2-ium;2,4,6-trimethyl-3-(3-methyl-1-benzothiophen-2-yl)-7-(trifluoromethyl)pyrazino[2,3-c]pyridazin-2-ium?

The canonical SMILES for 2,4-dimethyl-3-(3-methyl-1-benzothiophen-2-yl)pyridazino[4,3-b]quinoxalin-2-ium;2-methyl-3-(3-methyl-1-benzothiophen-2-yl)-[1,2,4]triazino[5,6-b]quinoxalin-2-ium;2,6,7-trimethyl-3-(3-methyl-1-benzothiophen-2-yl)pyrazino[2,3-e][1,2,4]triazin-2-ium;2,4,6-trimethyl-3-(3-methyl-1-benzothiophen-2-yl)-7-(trifluoromethyl)pyrazino[2,3-c]pyridazin-2-ium is Cc1c(-c2c(C)c3nc4ccccc4nc3n[n+]2C)sc2ccccc12.Cc1c(-c2nc3nc4ccccc4nc3n[n+]2C)sc2ccccc12.Cc1nc2c(C)c(-c3sc4ccccc4c3C)[n+](C)nc2nc1C(F)(F)F.Cc1nc2nc(-c3sc4ccccc4c3C)[n+](C)nc2nc1C.

What is the InChIKey of 2,4-dimethyl-3-(3-methyl-1-benzothiophen-2-yl)pyridazino[4,3-b]quinoxalin-2-ium;2-methyl-3-(3-methyl-1-benzothiophen-2-yl)-[1,2,4]triazino[5,6-b]quinoxalin-2-ium;2,6,7-trimethyl-3-(3-methyl-1-benzothiophen-2-yl)pyrazino[2,3-e][1,2,4]triazin-2-ium;2,4,6-trimethyl-3-(3-methyl-1-benzothiophen-2-yl)-7-(trifluoromethyl)pyrazino[2,3-c]pyridazin-2-ium?

The InChIKey is JUAHSQISFUGYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N4S.C19H16F3N4S.C19H14N5S.C17H16N5S/c1-12-14-8-4-7-11-17(14)26-20(12)19-13(2)18-21(24-25(19)3)23-16-10-6-5-9-15(16)22-18;1-9-12-7-5-6-8-13(12)27-16(9)15-10(2)14-18(25-26(15)4)24-17(11(3)23-14)19(20,21)22;1-11-12-7-3-6-10-15(12)25-16(11)19-22-17-18(23-24(19)2)21-14-9-5-4-8-13(14)20-17;1-9-12-7-5-6-8-13(12)23-14(9)17-20-15-16(21-22(17)4)19-11(3)10(2)18-15/h4-11H,1-3H3;5-8H,1-4H3;3-10H,1-2H3;5-8H,1-4H3/q4*+1.

What are the key properties of 2,4-dimethyl-3-(3-methyl-1-benzothiophen-2-yl)pyridazino[4,3-b]quinoxalin-2-ium;2-methyl-3-(3-methyl-1-benzothiophen-2-yl)-[1,2,4]triazino[5,6-b]quinoxalin-2-ium;2,6,7-trimethyl-3-(3-methyl-1-benzothiophen-2-yl)pyrazino[2,3-e][1,2,4]triazin-2-ium;2,4,6-trimethyl-3-(3-methyl-1-benzothiophen-2-yl)-7-(trifluoromethyl)pyrazino[2,3-c]pyridazin-2-ium?

2,4-dimethyl-3-(3-methyl-1-benzothiophen-2-yl)pyridazino[4,3-b]quinoxalin-2-ium;2-methyl-3-(3-methyl-1-benzothiophen-2-yl)-[1,2,4]triazino[5,6-b]quinoxalin-2-ium;2,6,7-trimethyl-3-(3-methyl-1-benzothiophen-2-yl)pyrazino[2,3-e][1,2,4]triazin-2-ium;2,4,6-trimethyl-3-(3-methyl-1-benzothiophen-2-yl)-7-(trifluoromethyl)pyrazino[2,3-c]pyridazin-2-ium has a molecular weight of 1413.73 g/mol, XLogP of 15.81, 4 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dimethyl-3-(3-methyl-1-benzothiophen-2-yl)pyridazino[4,3-b]quinoxalin-2-ium;2-methyl-3-(3-methyl-1-benzothiophen-2-yl)-[1,2,4]triazino[5,6-b]quinoxalin-2-ium;2,6,7-trimethyl-3-(3-methyl-1-benzothiophen-2-yl)pyrazino[2,3-e][1,2,4]triazin-2-ium;2,4,6-trimethyl-3-(3-methyl-1-benzothiophen-2-yl)-7-(trifluoromethyl)pyrazino[2,3-c]pyridazin-2-ium is sourced from PubChem (CID 159266659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).