1,4-dimethyl-6-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)pyridazin-1-ium;2-(2,3-dimethylnaphtho[2,3-b][1]benzofuran-4-yl)-1-methylpyrimidin-1-ium;1-methyl-6-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)pyridazin-1-ium;1-methyl-6-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)-3-(trideuteriomethyl)pyridazin-1-ium;1-methyl-2-[3-methyl-1-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]pyrimidin-1-ium

C114H93N10O5+5 — CID 157094785

About 1,4-dimethyl-6-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)pyridazin-1-ium;2-(2,3-dimethylnaphtho[2,3-b][1]benzofuran-4-yl)-1-methylpyrimidin-1-ium;1-methyl-6-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)pyridazin-1-ium;1-methyl-6-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)-3-(trideuteriomethyl)pyridazin-1-ium;1-methyl-2-[3-methyl-1-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]pyrimidin-1-ium

1,4-dimethyl-6-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)pyridazin-1-ium;2-(2,3-dimethylnaphtho[2,3-b][1]benzofuran-4-yl)-1-methylpyrimidin-1-ium;1-methyl-6-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)pyridazin-1-ium;1-methyl-6-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)-3-(trideuteriomethyl)pyridazin-1-ium;1-methyl-2-[3-methyl-1-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]pyrimidin-1-ium (PubChem CID 157094785) has the molecular formula C114H93N10O5+5 and a molecular weight of 1689.10 g/mol. Its IUPAC name is 1,4-dimethyl-6-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)pyridazin-1-ium;2-(2,3-dimethylnaphtho[2,3-b][1]benzofuran-4-yl)-1-methylpyrimidin-1-ium;1-methyl-6-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)pyridazin-1-ium;1-methyl-6-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)-3-(trideuteriomethyl)pyridazin-1-ium;1-methyl-2-[3-methyl-1-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]pyrimidin-1-ium.

Molecular Properties

• Compound Name: 1,4-dimethyl-6-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)pyridazin-1-ium;2-(2,3-dimethylnaphtho[2,3-b][1]benzofuran-4-yl)-1-methylpyrimidin-1-ium;1-methyl-6-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)pyridazin-1-ium;1-methyl-6-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)-3-(trideuteriomethyl)pyridazin-1-ium;1-methyl-2-[3-methyl-1-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]pyrimidin-1-ium
• PubChem CID: 157094785
• Molecular Formula: C114H93N10O5+5
• Molecular Weight: 1689.10 g/mol
• Exact Mass: 1687.77
• IUPAC Name: 1,4-dimethyl-6-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)pyridazin-1-ium;2-(2,3-dimethylnaphtho[2,3-b][1]benzofuran-4-yl)-1-methylpyrimidin-1-ium;1-methyl-6-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)pyridazin-1-ium;1-methyl-6-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)-3-(trideuteriomethyl)pyridazin-1-ium;1-methyl-2-[3-methyl-1-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]pyrimidin-1-ium
• SMILES: Cc1cc2c(oc3cc4ccccc4cc32)c(-c2nccc[n+]2C)c1C.Cc1ccc2c(oc3cc4ccccc4cc32)c1-c1cccn[n+]1C.Cc1cn[n+](C)c(-c2c(C)ccc3c2oc2cc4ccccc4cc23)c1.[2H]C([2H])([2H])c1cc(C)c(-c2nccc[n+]2C)c2oc3cc4ccccc4cc3c12.[2H]C([2H])([2H])c1ccc(-c2c(C)ccc3c2oc2cc4ccccc4cc23)[n+](C)n1
• InChI: InChI=1S/4C23H19N2O.C22H17N2O/c1-14-11-19-18-12-16-7-4-5-8-17(16)13-20(18)26-22(19)21(15(14)2)23-24-9-6-10-25(23)3;1-14-11-15(2)21(23-24-9-6-10-25(23)3)22-20(14)18-12-16-7-4-5-8-17(16)13-19(18)26-22;1-14-8-10-18-19-12-16-6-4-5-7-17(16)13-21(19)26-23(18)22(14)20-11-9-15(2)24-25(20)3;1-14-10-20(25(3)24-13-14)22-15(2)8-9-18-19-11-16-6-4-5-7-17(16)12-21(19)26-23(18)22;1-14-9-10-17-18-12-15-6-3-4-7-16(15)13-20(18)25-22(17)21(14)19-8-5-11-23-24(19)2/h4*4-13H,1-3H3;3-13H,1-2H3/q5*+1/i;1D3;2D3
• InChIKey: JPQJXUCAYORISR-YUIVFPSGSA-N
• XLogP: 25.90
• TPSA: 149.55 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1689.10
LogP ≤ 5	25.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-6-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)pyridazin-1-ium;2-(2,3-dimethylnaphtho[2,3-b][1]benzofuran-4-yl)-1-methylpyrimidin-1-ium;1-methyl-6-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)pyridazin-1-ium;1-methyl-6-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)-3-(trideuteriomethyl)pyridazin-1-ium;1-methyl-2-[3-methyl-1-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]pyrimidin-1-ium?

The IUPAC name of 1,4-dimethyl-6-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)pyridazin-1-ium;2-(2,3-dimethylnaphtho[2,3-b][1]benzofuran-4-yl)-1-methylpyrimidin-1-ium;1-methyl-6-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)pyridazin-1-ium;1-methyl-6-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)-3-(trideuteriomethyl)pyridazin-1-ium;1-methyl-2-[3-methyl-1-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]pyrimidin-1-ium (CID 157094785) is 1,4-dimethyl-6-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)pyridazin-1-ium;2-(2,3-dimethylnaphtho[2,3-b][1]benzofuran-4-yl)-1-methylpyrimidin-1-ium;1-methyl-6-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)pyridazin-1-ium;1-methyl-6-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)-3-(trideuteriomethyl)pyridazin-1-ium;1-methyl-2-[3-methyl-1-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]pyrimidin-1-ium.

What is the SMILES notation for 1,4-dimethyl-6-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)pyridazin-1-ium;2-(2,3-dimethylnaphtho[2,3-b][1]benzofuran-4-yl)-1-methylpyrimidin-1-ium;1-methyl-6-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)pyridazin-1-ium;1-methyl-6-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)-3-(trideuteriomethyl)pyridazin-1-ium;1-methyl-2-[3-methyl-1-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]pyrimidin-1-ium?

The canonical SMILES for 1,4-dimethyl-6-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)pyridazin-1-ium;2-(2,3-dimethylnaphtho[2,3-b][1]benzofuran-4-yl)-1-methylpyrimidin-1-ium;1-methyl-6-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)pyridazin-1-ium;1-methyl-6-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)-3-(trideuteriomethyl)pyridazin-1-ium;1-methyl-2-[3-methyl-1-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]pyrimidin-1-ium is Cc1cc2c(oc3cc4ccccc4cc32)c(-c2nccc[n+]2C)c1C.Cc1ccc2c(oc3cc4ccccc4cc32)c1-c1cccn[n+]1C.Cc1cn[n+](C)c(-c2c(C)ccc3c2oc2cc4ccccc4cc23)c1.[2H]C([2H])([2H])c1cc(C)c(-c2nccc[n+]2C)c2oc3cc4ccccc4cc3c12.[2H]C([2H])([2H])c1ccc(-c2c(C)ccc3c2oc2cc4ccccc4cc23)[n+](C)n1.

What is the InChIKey of 1,4-dimethyl-6-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)pyridazin-1-ium;2-(2,3-dimethylnaphtho[2,3-b][1]benzofuran-4-yl)-1-methylpyrimidin-1-ium;1-methyl-6-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)pyridazin-1-ium;1-methyl-6-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)-3-(trideuteriomethyl)pyridazin-1-ium;1-methyl-2-[3-methyl-1-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]pyrimidin-1-ium?

The InChIKey is JPQJXUCAYORISR-YUIVFPSGSA-N. The full InChI is InChI=1S/4C23H19N2O.C22H17N2O/c1-14-11-19-18-12-16-7-4-5-8-17(16)13-20(18)26-22(19)21(15(14)2)23-24-9-6-10-25(23)3;1-14-11-15(2)21(23-24-9-6-10-25(23)3)22-20(14)18-12-16-7-4-5-8-17(16)13-19(18)26-22;1-14-8-10-18-19-12-16-6-4-5-7-17(16)13-21(19)26-23(18)22(14)20-11-9-15(2)24-25(20)3;1-14-10-20(25(3)24-13-14)22-15(2)8-9-18-19-11-16-6-4-5-7-17(16)12-21(19)26-23(18)22;1-14-9-10-17-18-12-15-6-3-4-7-16(15)13-20(18)25-22(17)21(14)19-8-5-11-23-24(19)2/h4*4-13H,1-3H3;3-13H,1-2H3/q5*+1/i;1D3;2D3;;.

What are the key properties of 1,4-dimethyl-6-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)pyridazin-1-ium;2-(2,3-dimethylnaphtho[2,3-b][1]benzofuran-4-yl)-1-methylpyrimidin-1-ium;1-methyl-6-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)pyridazin-1-ium;1-methyl-6-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)-3-(trideuteriomethyl)pyridazin-1-ium;1-methyl-2-[3-methyl-1-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]pyrimidin-1-ium?

1,4-dimethyl-6-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)pyridazin-1-ium;2-(2,3-dimethylnaphtho[2,3-b][1]benzofuran-4-yl)-1-methylpyrimidin-1-ium;1-methyl-6-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)pyridazin-1-ium;1-methyl-6-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)-3-(trideuteriomethyl)pyridazin-1-ium;1-methyl-2-[3-methyl-1-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]pyrimidin-1-ium has a molecular weight of 1689.10 g/mol, XLogP of 25.90, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4-dimethyl-6-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)pyridazin-1-ium;2-(2,3-dimethylnaphtho[2,3-b][1]benzofuran-4-yl)-1-methylpyrimidin-1-ium;1-methyl-6-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)pyridazin-1-ium;1-methyl-6-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)-3-(trideuteriomethyl)pyridazin-1-ium;1-methyl-2-[3-methyl-1-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]pyrimidin-1-ium is sourced from PubChem (CID 157094785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).