(2S)-1,2-dimethyl-3-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-2H-imidazole;3-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-1,3-oxazol-3-ium;2-methyl-1-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyrazol-2-ium;14-methyl-13-(2-methylpyrrol-1-yl)-11-oxa-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;1-methyl-6-[9-methyl-11-(trideuteriomethyl)naphtho[2,1-b][1]benzofuran-8-yl]pyridazin-1-ium

C108H89N9O6+4 — CID 159989293

About (2S)-1,2-dimethyl-3-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-2H-imidazole;3-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-1,3-oxazol-3-ium;2-methyl-1-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyrazol-2-ium;14-methyl-13-(2-methylpyrrol-1-yl)-11-oxa-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;1-methyl-6-[9-methyl-11-(trideuteriomethyl)naphtho[2,1-b][1]benzofuran-8-yl]pyridazin-1-ium

(2S)-1,2-dimethyl-3-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-2H-imidazole;3-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-1,3-oxazol-3-ium;2-methyl-1-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyrazol-2-ium;14-methyl-13-(2-methylpyrrol-1-yl)-11-oxa-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;1-methyl-6-[9-methyl-11-(trideuteriomethyl)naphtho[2,1-b][1]benzofuran-8-yl]pyridazin-1-ium (PubChem CID 159989293) has the molecular formula C108H89N9O6+4 and a molecular weight of 1611.98 g/mol. Its IUPAC name is (2S)-1,2-dimethyl-3-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-2H-imidazole;3-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-1,3-oxazol-3-ium;2-methyl-1-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyrazol-2-ium;14-methyl-13-(2-methylpyrrol-1-yl)-11-oxa-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;1-methyl-6-[9-methyl-11-(trideuteriomethyl)naphtho[2,1-b][1]benzofuran-8-yl]pyridazin-1-ium.

Molecular Properties

• Compound Name: (2S)-1,2-dimethyl-3-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-2H-imidazole;3-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-1,3-oxazol-3-ium;2-methyl-1-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyrazol-2-ium;14-methyl-13-(2-methylpyrrol-1-yl)-11-oxa-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;1-methyl-6-[9-methyl-11-(trideuteriomethyl)naphtho[2,1-b][1]benzofuran-8-yl]pyridazin-1-ium
• PubChem CID: 159989293
• Molecular Formula: C108H89N9O6+4
• Molecular Weight: 1611.98 g/mol
• Exact Mass: 1610.71
• IUPAC Name: (2S)-1,2-dimethyl-3-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-2H-imidazole;3-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-1,3-oxazol-3-ium;2-methyl-1-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyrazol-2-ium;14-methyl-13-(2-methylpyrrol-1-yl)-11-oxa-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;1-methyl-6-[9-methyl-11-(trideuteriomethyl)naphtho[2,1-b][1]benzofuran-8-yl]pyridazin-1-ium
• SMILES: Cc1ccc2c(oc3ccc4ccccc4c32)c1-c1occ[n+]1C.Cc1ccc2c(oc3ccc4ccccc4c32)c1-n1ccc[n+]1C.Cc1ccc2c(oc3ccc4ccccc4c32)c1N1C=CN(C)[C@@H]1C.Cc1cccn1-c1c2oc3ccc4ccccc4c3c2cc[n+]1C.[2H]C([2H])([2H])c1cc(C)c(-c2cccn[n+]2C)c2oc3ccc4ccccc4c3c12
• InChI: InChI=1S/C23H19N2O.C22H20N2O.2C21H17N2O.C21H16NO2/c1-14-13-15(2)21-22-17-8-5-4-7-16(17)10-11-19(22)26-23(21)20(14)18-9-6-12-24-25(18)3;1-14-8-10-18-20-17-7-5-4-6-16(17)9-11-19(20)25-22(18)21(14)24-13-12-23(3)15(24)2;1-14-6-5-12-23(14)21-20-17(11-13-22(21)2)19-16-8-4-3-7-15(16)9-10-18(19)24-20;1-14-8-10-17-19-16-7-4-3-6-15(16)9-11-18(19)24-21(17)20(14)23-13-5-12-22(23)2;1-13-7-9-16-19-15-6-4-3-5-14(15)8-10-17(19)24-20(16)18(13)21-22(2)11-12-23-21/h4-13H,1-3H3;4-13,15H,1-3H3;2*3-13H,1-2H3;3-12H,1-2H3/q+1;;3*+1/t;15-;;;/m.0.../s1/i2D3
• InChIKey: XKEWPEGVXCBKLV-CYDONWRXSA-N
• XLogP: 25.32
• TPSA: 123.59 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1611.98
LogP ≤ 5	25.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-2H-imidazole;3-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-1,3-oxazol-3-ium;2-methyl-1-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyrazol-2-ium;14-methyl-13-(2-methylpyrrol-1-yl)-11-oxa-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;1-methyl-6-[9-methyl-11-(trideuteriomethyl)naphtho[2,1-b][1]benzofuran-8-yl]pyridazin-1-ium?

The IUPAC name of (2S)-1,2-dimethyl-3-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-2H-imidazole;3-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-1,3-oxazol-3-ium;2-methyl-1-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyrazol-2-ium;14-methyl-13-(2-methylpyrrol-1-yl)-11-oxa-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;1-methyl-6-[9-methyl-11-(trideuteriomethyl)naphtho[2,1-b][1]benzofuran-8-yl]pyridazin-1-ium (CID 159989293) is (2S)-1,2-dimethyl-3-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-2H-imidazole;3-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-1,3-oxazol-3-ium;2-methyl-1-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyrazol-2-ium;14-methyl-13-(2-methylpyrrol-1-yl)-11-oxa-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;1-methyl-6-[9-methyl-11-(trideuteriomethyl)naphtho[2,1-b][1]benzofuran-8-yl]pyridazin-1-ium.

What is the SMILES notation for (2S)-1,2-dimethyl-3-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-2H-imidazole;3-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-1,3-oxazol-3-ium;2-methyl-1-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyrazol-2-ium;14-methyl-13-(2-methylpyrrol-1-yl)-11-oxa-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;1-methyl-6-[9-methyl-11-(trideuteriomethyl)naphtho[2,1-b][1]benzofuran-8-yl]pyridazin-1-ium?

The canonical SMILES for (2S)-1,2-dimethyl-3-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-2H-imidazole;3-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-1,3-oxazol-3-ium;2-methyl-1-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyrazol-2-ium;14-methyl-13-(2-methylpyrrol-1-yl)-11-oxa-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;1-methyl-6-[9-methyl-11-(trideuteriomethyl)naphtho[2,1-b][1]benzofuran-8-yl]pyridazin-1-ium is Cc1ccc2c(oc3ccc4ccccc4c32)c1-c1occ[n+]1C.Cc1ccc2c(oc3ccc4ccccc4c32)c1-n1ccc[n+]1C.Cc1ccc2c(oc3ccc4ccccc4c32)c1N1C=CN(C)[C@@H]1C.Cc1cccn1-c1c2oc3ccc4ccccc4c3c2cc[n+]1C.[2H]C([2H])([2H])c1cc(C)c(-c2cccn[n+]2C)c2oc3ccc4ccccc4c3c12.

What is the InChIKey of (2S)-1,2-dimethyl-3-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-2H-imidazole;3-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-1,3-oxazol-3-ium;2-methyl-1-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyrazol-2-ium;14-methyl-13-(2-methylpyrrol-1-yl)-11-oxa-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;1-methyl-6-[9-methyl-11-(trideuteriomethyl)naphtho[2,1-b][1]benzofuran-8-yl]pyridazin-1-ium?

The InChIKey is XKEWPEGVXCBKLV-CYDONWRXSA-N. The full InChI is InChI=1S/C23H19N2O.C22H20N2O.2C21H17N2O.C21H16NO2/c1-14-13-15(2)21-22-17-8-5-4-7-16(17)10-11-19(22)26-23(21)20(14)18-9-6-12-24-25(18)3;1-14-8-10-18-20-17-7-5-4-6-16(17)9-11-19(20)25-22(18)21(14)24-13-12-23(3)15(24)2;1-14-6-5-12-23(14)21-20-17(11-13-22(21)2)19-16-8-4-3-7-15(16)9-10-18(19)24-20;1-14-8-10-17-19-16-7-4-3-6-15(16)9-11-18(19)24-21(17)20(14)23-13-5-12-22(23)2;1-13-7-9-16-19-15-6-4-3-5-14(15)8-10-17(19)24-20(16)18(13)21-22(2)11-12-23-21/h4-13H,1-3H3;4-13,15H,1-3H3;2*3-13H,1-2H3;3-12H,1-2H3/q+1;;3*+1/t;15-;;;/m.0.../s1/i2D3;;;;.

What are the key properties of (2S)-1,2-dimethyl-3-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-2H-imidazole;3-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-1,3-oxazol-3-ium;2-methyl-1-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyrazol-2-ium;14-methyl-13-(2-methylpyrrol-1-yl)-11-oxa-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;1-methyl-6-[9-methyl-11-(trideuteriomethyl)naphtho[2,1-b][1]benzofuran-8-yl]pyridazin-1-ium?

(2S)-1,2-dimethyl-3-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-2H-imidazole;3-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-1,3-oxazol-3-ium;2-methyl-1-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyrazol-2-ium;14-methyl-13-(2-methylpyrrol-1-yl)-11-oxa-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;1-methyl-6-[9-methyl-11-(trideuteriomethyl)naphtho[2,1-b][1]benzofuran-8-yl]pyridazin-1-ium has a molecular weight of 1611.98 g/mol, XLogP of 25.32, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1,2-dimethyl-3-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-2H-imidazole;3-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-1,3-oxazol-3-ium;2-methyl-1-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyrazol-2-ium;14-methyl-13-(2-methylpyrrol-1-yl)-11-oxa-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;1-methyl-6-[9-methyl-11-(trideuteriomethyl)naphtho[2,1-b][1]benzofuran-8-yl]pyridazin-1-ium is sourced from PubChem (CID 159989293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).