(2S)-1,2-dimethyl-3-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)-2H-imidazole;6-(2,3-dimethylnaphtho[2,3-b][1]benzofuran-4-yl)-1-methylpyridazin-1-ium;2-methyl-1-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)pyrazol-2-ium;1-methyl-6-[3-methyl-1-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]pyridazin-1-ium

C89H75N8O4+3 — CID 159148858

About (2S)-1,2-dimethyl-3-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)-2H-imidazole;6-(2,3-dimethylnaphtho[2,3-b][1]benzofuran-4-yl)-1-methylpyridazin-1-ium;2-methyl-1-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)pyrazol-2-ium;1-methyl-6-[3-methyl-1-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]pyridazin-1-ium

(2S)-1,2-dimethyl-3-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)-2H-imidazole;6-(2,3-dimethylnaphtho[2,3-b][1]benzofuran-4-yl)-1-methylpyridazin-1-ium;2-methyl-1-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)pyrazol-2-ium;1-methyl-6-[3-methyl-1-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]pyridazin-1-ium (PubChem CID 159148858) has the molecular formula C89H75N8O4+3 and a molecular weight of 1323.65 g/mol. Its IUPAC name is (2S)-1,2-dimethyl-3-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)-2H-imidazole;6-(2,3-dimethylnaphtho[2,3-b][1]benzofuran-4-yl)-1-methylpyridazin-1-ium;2-methyl-1-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)pyrazol-2-ium;1-methyl-6-[3-methyl-1-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]pyridazin-1-ium.

Molecular Properties

• Compound Name: (2S)-1,2-dimethyl-3-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)-2H-imidazole;6-(2,3-dimethylnaphtho[2,3-b][1]benzofuran-4-yl)-1-methylpyridazin-1-ium;2-methyl-1-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)pyrazol-2-ium;1-methyl-6-[3-methyl-1-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]pyridazin-1-ium
• PubChem CID: 159148858
• Molecular Formula: C89H75N8O4+3
• Molecular Weight: 1323.65 g/mol
• Exact Mass: 1322.61
• IUPAC Name: (2S)-1,2-dimethyl-3-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)-2H-imidazole;6-(2,3-dimethylnaphtho[2,3-b][1]benzofuran-4-yl)-1-methylpyridazin-1-ium;2-methyl-1-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)pyrazol-2-ium;1-methyl-6-[3-methyl-1-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]pyridazin-1-ium
• SMILES: Cc1cc2c(oc3cc4ccccc4cc32)c(-c2cccn[n+]2C)c1C.Cc1ccc2c(oc3cc4ccccc4cc32)c1-n1ccc[n+]1C.Cc1ccc2c(oc3cc4ccccc4cc32)c1N1C=CN(C)[C@@H]1C.[2H]C([2H])([2H])c1cc(C)c(-c2cccn[n+]2C)c2oc3cc4ccccc4cc3c12
• InChI: InChI=1S/2C23H19N2O.C22H20N2O.C21H17N2O/c1-14-11-19-18-12-16-7-4-5-8-17(16)13-21(18)26-23(19)22(15(14)2)20-9-6-10-24-25(20)3;1-14-11-15(2)22(19-9-6-10-24-25(19)3)23-21(14)18-12-16-7-4-5-8-17(16)13-20(18)26-23;1-14-8-9-18-19-12-16-6-4-5-7-17(16)13-20(19)25-22(18)21(14)24-11-10-23(3)15(24)2;1-14-8-9-17-18-12-15-6-3-4-7-16(15)13-19(18)24-21(17)20(14)23-11-5-10-22(23)2/h2*4-13H,1-3H3;4-13,15H,1-3H3;3-13H,1-2H3/q2*+1;;+1/t;;15-;/m..0./s1/i;1D3
• InChIKey: BIJMWAXCBMPPKV-LMHOECNASA-N
• XLogP: 20.76
• TPSA: 101.39 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1323.65
LogP ≤ 5	20.76
H-Bond Donors ≤ 5	0
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 (2S)-1,2-dimethyl-3-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)-2H-imidazole;6-(2,3-dimethylnaphtho[2,3-b][1]benzofuran-4-yl)-1-methylpyridazin-1-ium;2-methyl-1-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)pyrazol-2-ium;1-methyl-6-[3-methyl-1-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]pyridazin-1-ium?

The IUPAC name of (2S)-1,2-dimethyl-3-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)-2H-imidazole;6-(2,3-dimethylnaphtho[2,3-b][1]benzofuran-4-yl)-1-methylpyridazin-1-ium;2-methyl-1-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)pyrazol-2-ium;1-methyl-6-[3-methyl-1-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]pyridazin-1-ium (CID 159148858) is (2S)-1,2-dimethyl-3-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)-2H-imidazole;6-(2,3-dimethylnaphtho[2,3-b][1]benzofuran-4-yl)-1-methylpyridazin-1-ium;2-methyl-1-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)pyrazol-2-ium;1-methyl-6-[3-methyl-1-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]pyridazin-1-ium.

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

The canonical SMILES for (2S)-1,2-dimethyl-3-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)-2H-imidazole;6-(2,3-dimethylnaphtho[2,3-b][1]benzofuran-4-yl)-1-methylpyridazin-1-ium;2-methyl-1-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)pyrazol-2-ium;1-methyl-6-[3-methyl-1-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]pyridazin-1-ium is Cc1cc2c(oc3cc4ccccc4cc32)c(-c2cccn[n+]2C)c1C.Cc1ccc2c(oc3cc4ccccc4cc32)c1-n1ccc[n+]1C.Cc1ccc2c(oc3cc4ccccc4cc32)c1N1C=CN(C)[C@@H]1C.[2H]C([2H])([2H])c1cc(C)c(-c2cccn[n+]2C)c2oc3cc4ccccc4cc3c12.

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

The InChIKey is BIJMWAXCBMPPKV-LMHOECNASA-N. The full InChI is InChI=1S/2C23H19N2O.C22H20N2O.C21H17N2O/c1-14-11-19-18-12-16-7-4-5-8-17(16)13-21(18)26-23(19)22(15(14)2)20-9-6-10-24-25(20)3;1-14-11-15(2)22(19-9-6-10-24-25(19)3)23-21(14)18-12-16-7-4-5-8-17(16)13-20(18)26-23;1-14-8-9-18-19-12-16-6-4-5-7-17(16)13-20(19)25-22(18)21(14)24-11-10-23(3)15(24)2;1-14-8-9-17-18-12-15-6-3-4-7-16(15)13-19(18)24-21(17)20(14)23-11-5-10-22(23)2/h2*4-13H,1-3H3;4-13,15H,1-3H3;3-13H,1-2H3/q2*+1;;+1/t;;15-;/m..0./s1/i;1D3;;.

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

(2S)-1,2-dimethyl-3-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)-2H-imidazole;6-(2,3-dimethylnaphtho[2,3-b][1]benzofuran-4-yl)-1-methylpyridazin-1-ium;2-methyl-1-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)pyrazol-2-ium;1-methyl-6-[3-methyl-1-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]pyridazin-1-ium has a molecular weight of 1323.65 g/mol, XLogP of 20.76, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1,2-dimethyl-3-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)-2H-imidazole;6-(2,3-dimethylnaphtho[2,3-b][1]benzofuran-4-yl)-1-methylpyridazin-1-ium;2-methyl-1-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)pyrazol-2-ium;1-methyl-6-[3-methyl-1-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]pyridazin-1-ium is sourced from PubChem (CID 159148858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).