1,3-dimethyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)imidazol-1-ium;3-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)-1,3-oxazol-3-ium;3-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)-1,3-thiazol-3-ium;14-methyl-15-(1-methylpyridin-1-ium-2-yl)-17-oxa-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene;14-methyl-15-(1-methylpyridin-1-ium-2-yl)-17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene

C108H85N8O6S+5 — CID 158036995

About 1,3-dimethyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)imidazol-1-ium;3-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)-1,3-oxazol-3-ium;3-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)-1,3-thiazol-3-ium;14-methyl-15-(1-methylpyridin-1-ium-2-yl)-17-oxa-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene;14-methyl-15-(1-methylpyridin-1-ium-2-yl)-17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene

1,3-dimethyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)imidazol-1-ium;3-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)-1,3-oxazol-3-ium;3-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)-1,3-thiazol-3-ium;14-methyl-15-(1-methylpyridin-1-ium-2-yl)-17-oxa-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene;14-methyl-15-(1-methylpyridin-1-ium-2-yl)-17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene (PubChem CID 158036995) has the molecular formula C108H85N8O6S+5 and a molecular weight of 1622.98 g/mol. Its IUPAC name is 1,3-dimethyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)imidazol-1-ium;3-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)-1,3-oxazol-3-ium;3-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)-1,3-thiazol-3-ium;14-methyl-15-(1-methylpyridin-1-ium-2-yl)-17-oxa-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene;14-methyl-15-(1-methylpyridin-1-ium-2-yl)-17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene.

Molecular Properties

• Compound Name: 1,3-dimethyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)imidazol-1-ium;3-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)-1,3-oxazol-3-ium;3-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)-1,3-thiazol-3-ium;14-methyl-15-(1-methylpyridin-1-ium-2-yl)-17-oxa-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene;14-methyl-15-(1-methylpyridin-1-ium-2-yl)-17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene
• PubChem CID: 158036995
• Molecular Formula: C108H85N8O6S+5
• Molecular Weight: 1622.98 g/mol
• Exact Mass: 1621.63
• IUPAC Name: 1,3-dimethyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)imidazol-1-ium;3-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)-1,3-oxazol-3-ium;3-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)-1,3-thiazol-3-ium;14-methyl-15-(1-methylpyridin-1-ium-2-yl)-17-oxa-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene;14-methyl-15-(1-methylpyridin-1-ium-2-yl)-17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene
• SMILES: Cc1ccc2c(oc3cc4ccccc4cc32)c1-c1n(C)cc[n+]1C.Cc1ccc2c(oc3cc4ccccc4cc32)c1-c1occ[n+]1C.Cc1ccc2c(oc3cc4ccccc4cc32)c1-c1scc[n+]1C.Cc1cnc2c(oc3cc4ccccc4cc32)c1-c1cccc[n+]1C.Cc1ncc2c(oc3cc4ccccc4cc32)c1-c1cccc[n+]1C
• InChI: InChI=1S/C22H19N2O.2C22H17N2O.C21H16NO2.C21H16NOS/c1-14-8-9-17-18-12-15-6-4-5-7-16(15)13-19(18)25-21(17)20(14)22-23(2)10-11-24(22)3;1-14-21(19-9-5-6-10-24(19)2)22-18(13-23-14)17-11-15-7-3-4-8-16(15)12-20(17)25-22;1-14-13-23-21-17-11-15-7-3-4-8-16(15)12-19(17)25-22(21)20(14)18-9-5-6-10-24(18)2;1-13-7-8-16-17-11-14-5-3-4-6-15(14)12-18(17)24-20(16)19(13)21-22(2)9-10-23-21;1-13-7-8-16-17-11-14-5-3-4-6-15(14)12-18(17)23-20(16)19(13)21-22(2)9-10-24-21/h4-13H,1-3H3;2*3-13H,1-2H3;2*3-12H,1-2H3/q5*+1
• InChIKey: DDJRKMKSDZJHCU-UHFFFAOYSA-N
• XLogP: 25.48
• TPSA: 128.95 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1622.98
LogP ≤ 5	25.48
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 1,3-dimethyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)imidazol-1-ium;3-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)-1,3-oxazol-3-ium;3-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)-1,3-thiazol-3-ium;14-methyl-15-(1-methylpyridin-1-ium-2-yl)-17-oxa-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene;14-methyl-15-(1-methylpyridin-1-ium-2-yl)-17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene?

The IUPAC name of 1,3-dimethyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)imidazol-1-ium;3-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)-1,3-oxazol-3-ium;3-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)-1,3-thiazol-3-ium;14-methyl-15-(1-methylpyridin-1-ium-2-yl)-17-oxa-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene;14-methyl-15-(1-methylpyridin-1-ium-2-yl)-17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene (CID 158036995) is 1,3-dimethyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)imidazol-1-ium;3-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)-1,3-oxazol-3-ium;3-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)-1,3-thiazol-3-ium;14-methyl-15-(1-methylpyridin-1-ium-2-yl)-17-oxa-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene;14-methyl-15-(1-methylpyridin-1-ium-2-yl)-17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene.

What is the SMILES notation for 1,3-dimethyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)imidazol-1-ium;3-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)-1,3-oxazol-3-ium;3-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)-1,3-thiazol-3-ium;14-methyl-15-(1-methylpyridin-1-ium-2-yl)-17-oxa-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene;14-methyl-15-(1-methylpyridin-1-ium-2-yl)-17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene?

The canonical SMILES for 1,3-dimethyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)imidazol-1-ium;3-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)-1,3-oxazol-3-ium;3-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)-1,3-thiazol-3-ium;14-methyl-15-(1-methylpyridin-1-ium-2-yl)-17-oxa-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene;14-methyl-15-(1-methylpyridin-1-ium-2-yl)-17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene is Cc1ccc2c(oc3cc4ccccc4cc32)c1-c1n(C)cc[n+]1C.Cc1ccc2c(oc3cc4ccccc4cc32)c1-c1occ[n+]1C.Cc1ccc2c(oc3cc4ccccc4cc32)c1-c1scc[n+]1C.Cc1cnc2c(oc3cc4ccccc4cc32)c1-c1cccc[n+]1C.Cc1ncc2c(oc3cc4ccccc4cc32)c1-c1cccc[n+]1C.

What is the InChIKey of 1,3-dimethyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)imidazol-1-ium;3-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)-1,3-oxazol-3-ium;3-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)-1,3-thiazol-3-ium;14-methyl-15-(1-methylpyridin-1-ium-2-yl)-17-oxa-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene;14-methyl-15-(1-methylpyridin-1-ium-2-yl)-17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene?

The InChIKey is DDJRKMKSDZJHCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N2O.2C22H17N2O.C21H16NO2.C21H16NOS/c1-14-8-9-17-18-12-15-6-4-5-7-16(15)13-19(18)25-21(17)20(14)22-23(2)10-11-24(22)3;1-14-21(19-9-5-6-10-24(19)2)22-18(13-23-14)17-11-15-7-3-4-8-16(15)12-20(17)25-22;1-14-13-23-21-17-11-15-7-3-4-8-16(15)12-19(17)25-22(21)20(14)18-9-5-6-10-24(18)2;1-13-7-8-16-17-11-14-5-3-4-6-15(14)12-18(17)24-20(16)19(13)21-22(2)9-10-23-21;1-13-7-8-16-17-11-14-5-3-4-6-15(14)12-18(17)23-20(16)19(13)21-22(2)9-10-24-21/h4-13H,1-3H3;2*3-13H,1-2H3;2*3-12H,1-2H3/q5*+1.

What are the key properties of 1,3-dimethyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)imidazol-1-ium;3-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)-1,3-oxazol-3-ium;3-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)-1,3-thiazol-3-ium;14-methyl-15-(1-methylpyridin-1-ium-2-yl)-17-oxa-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene;14-methyl-15-(1-methylpyridin-1-ium-2-yl)-17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene?

1,3-dimethyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)imidazol-1-ium;3-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)-1,3-oxazol-3-ium;3-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)-1,3-thiazol-3-ium;14-methyl-15-(1-methylpyridin-1-ium-2-yl)-17-oxa-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene;14-methyl-15-(1-methylpyridin-1-ium-2-yl)-17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene has a molecular weight of 1622.98 g/mol, XLogP of 25.48, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dimethyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)imidazol-1-ium;3-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)-1,3-oxazol-3-ium;3-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)-1,3-thiazol-3-ium;14-methyl-15-(1-methylpyridin-1-ium-2-yl)-17-oxa-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene;14-methyl-15-(1-methylpyridin-1-ium-2-yl)-17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene is sourced from PubChem (CID 158036995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).