1,4-dimethyl-2-(3-methyl-[1]benzofuro[2,3-b][1]benzofuran-4-yl)pyridin-1-ium;9-(1,4-dimethylpyrimidin-1-ium-2-yl)-8,14-dimethyl-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;1-methyl-2-(3-methyl-[1]benzofuro[2,3-b][1]benzofuran-4-yl)-4-phenylpyridin-1-ium;1-methyl-2-(3-methyl-[1]benzofuro[2,3-b][1]benzofuran-4-yl)pyridin-1-ium;1-methyl-2-(3-methyl-[1]benzofuro[2,3-b][1]benzofuran-4-yl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium

C117H96N7O9+5 — CID 161441211

About 1,4-dimethyl-2-(3-methyl-[1]benzofuro[2,3-b][1]benzofuran-4-yl)pyridin-1-ium;9-(1,4-dimethylpyrimidin-1-ium-2-yl)-8,14-dimethyl-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;1-methyl-2-(3-methyl-[1]benzofuro[2,3-b][1]benzofuran-4-yl)-4-phenylpyridin-1-ium;1-methyl-2-(3-methyl-[1]benzofuro[2,3-b][1]benzofuran-4-yl)pyridin-1-ium;1-methyl-2-(3-methyl-[1]benzofuro[2,3-b][1]benzofuran-4-yl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium

1,4-dimethyl-2-(3-methyl-[1]benzofuro[2,3-b][1]benzofuran-4-yl)pyridin-1-ium;9-(1,4-dimethylpyrimidin-1-ium-2-yl)-8,14-dimethyl-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;1-methyl-2-(3-methyl-[1]benzofuro[2,3-b][1]benzofuran-4-yl)-4-phenylpyridin-1-ium;1-methyl-2-(3-methyl-[1]benzofuro[2,3-b][1]benzofuran-4-yl)pyridin-1-ium;1-methyl-2-(3-methyl-[1]benzofuro[2,3-b][1]benzofuran-4-yl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium (PubChem CID 161441211) has the molecular formula C117H96N7O9+5 and a molecular weight of 1748.12 g/mol. Its IUPAC name is 1,4-dimethyl-2-(3-methyl-[1]benzofuro[2,3-b][1]benzofuran-4-yl)pyridin-1-ium;9-(1,4-dimethylpyrimidin-1-ium-2-yl)-8,14-dimethyl-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;1-methyl-2-(3-methyl-[1]benzofuro[2,3-b][1]benzofuran-4-yl)-4-phenylpyridin-1-ium;1-methyl-2-(3-methyl-[1]benzofuro[2,3-b][1]benzofuran-4-yl)pyridin-1-ium;1-methyl-2-(3-methyl-[1]benzofuro[2,3-b][1]benzofuran-4-yl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium.

Molecular Properties

• Compound Name: 1,4-dimethyl-2-(3-methyl-[1]benzofuro[2,3-b][1]benzofuran-4-yl)pyridin-1-ium;9-(1,4-dimethylpyrimidin-1-ium-2-yl)-8,14-dimethyl-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;1-methyl-2-(3-methyl-[1]benzofuro[2,3-b][1]benzofuran-4-yl)-4-phenylpyridin-1-ium;1-methyl-2-(3-methyl-[1]benzofuro[2,3-b][1]benzofuran-4-yl)pyridin-1-ium;1-methyl-2-(3-methyl-[1]benzofuro[2,3-b][1]benzofuran-4-yl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium
• PubChem CID: 161441211
• Molecular Formula: C117H96N7O9+5
• Molecular Weight: 1748.12 g/mol
• Exact Mass: 1746.75
• IUPAC Name: 1,4-dimethyl-2-(3-methyl-[1]benzofuro[2,3-b][1]benzofuran-4-yl)pyridin-1-ium;9-(1,4-dimethylpyrimidin-1-ium-2-yl)-8,14-dimethyl-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;1-methyl-2-(3-methyl-[1]benzofuro[2,3-b][1]benzofuran-4-yl)-4-phenylpyridin-1-ium;1-methyl-2-(3-methyl-[1]benzofuro[2,3-b][1]benzofuran-4-yl)pyridin-1-ium;1-methyl-2-(3-methyl-[1]benzofuro[2,3-b][1]benzofuran-4-yl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium
• SMILES: Cc1cc[n+](C)c(-c2c(C)c3ccccc3c3c2oc2nc(C)ccc23)n1.Cc1cc[n+](C)c(-c2c(C)ccc3c2oc2oc4ccccc4c23)c1.Cc1ccc2c(oc3oc4ccccc4c32)c1-c1cc(-c2ccccc2)cc[n+]1C.Cc1ccc2c(oc3oc4ccccc4c32)c1-c1cccc[n+]1C.[2H]C([2H])([2H])C([2H])(C)c1cc[n+](C)c(-c2c(C)ccc3c2oc2oc4ccccc4c23)c1
• InChI: InChI=1S/C27H20NO2.C24H22NO2.C23H20N3O.C22H18NO2.C21H16NO2/c1-17-12-13-21-25-20-10-6-7-11-23(20)29-27(25)30-26(21)24(17)22-16-19(14-15-28(22)2)18-8-4-3-5-9-18;1-14(2)16-11-12-25(4)19(13-16)21-15(3)9-10-18-22-17-7-5-6-8-20(17)26-24(22)27-23(18)21;1-13-9-10-18-20-17-8-6-5-7-16(17)15(3)19(21(20)27-23(18)25-13)22-24-14(2)11-12-26(22)4;1-13-10-11-23(3)17(12-13)19-14(2)8-9-16-20-15-6-4-5-7-18(15)24-22(20)25-21(16)19;1-13-10-11-15-19-14-7-3-4-9-17(14)23-21(19)24-20(15)18(13)16-8-5-6-12-22(16)2/h3-16H,1-2H3;5-14H,1-4H3;5-12H,1-4H3;4-12H,1-3H3;3-12H,1-2H3/q5*+1/i;1D3,14D
• InChIKey: QZYOUGBYGMFEFE-IACGYFQASA-N
• XLogP: 28.57
• TPSA: 163.44 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1748.12
LogP ≤ 5	28.57
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 1,4-dimethyl-2-(3-methyl-[1]benzofuro[2,3-b][1]benzofuran-4-yl)pyridin-1-ium;9-(1,4-dimethylpyrimidin-1-ium-2-yl)-8,14-dimethyl-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;1-methyl-2-(3-methyl-[1]benzofuro[2,3-b][1]benzofuran-4-yl)-4-phenylpyridin-1-ium;1-methyl-2-(3-methyl-[1]benzofuro[2,3-b][1]benzofuran-4-yl)pyridin-1-ium;1-methyl-2-(3-methyl-[1]benzofuro[2,3-b][1]benzofuran-4-yl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium?

The IUPAC name of 1,4-dimethyl-2-(3-methyl-[1]benzofuro[2,3-b][1]benzofuran-4-yl)pyridin-1-ium;9-(1,4-dimethylpyrimidin-1-ium-2-yl)-8,14-dimethyl-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;1-methyl-2-(3-methyl-[1]benzofuro[2,3-b][1]benzofuran-4-yl)-4-phenylpyridin-1-ium;1-methyl-2-(3-methyl-[1]benzofuro[2,3-b][1]benzofuran-4-yl)pyridin-1-ium;1-methyl-2-(3-methyl-[1]benzofuro[2,3-b][1]benzofuran-4-yl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium (CID 161441211) is 1,4-dimethyl-2-(3-methyl-[1]benzofuro[2,3-b][1]benzofuran-4-yl)pyridin-1-ium;9-(1,4-dimethylpyrimidin-1-ium-2-yl)-8,14-dimethyl-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;1-methyl-2-(3-methyl-[1]benzofuro[2,3-b][1]benzofuran-4-yl)-4-phenylpyridin-1-ium;1-methyl-2-(3-methyl-[1]benzofuro[2,3-b][1]benzofuran-4-yl)pyridin-1-ium;1-methyl-2-(3-methyl-[1]benzofuro[2,3-b][1]benzofuran-4-yl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium.

What is the SMILES notation for 1,4-dimethyl-2-(3-methyl-[1]benzofuro[2,3-b][1]benzofuran-4-yl)pyridin-1-ium;9-(1,4-dimethylpyrimidin-1-ium-2-yl)-8,14-dimethyl-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;1-methyl-2-(3-methyl-[1]benzofuro[2,3-b][1]benzofuran-4-yl)-4-phenylpyridin-1-ium;1-methyl-2-(3-methyl-[1]benzofuro[2,3-b][1]benzofuran-4-yl)pyridin-1-ium;1-methyl-2-(3-methyl-[1]benzofuro[2,3-b][1]benzofuran-4-yl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium?

The canonical SMILES for 1,4-dimethyl-2-(3-methyl-[1]benzofuro[2,3-b][1]benzofuran-4-yl)pyridin-1-ium;9-(1,4-dimethylpyrimidin-1-ium-2-yl)-8,14-dimethyl-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;1-methyl-2-(3-methyl-[1]benzofuro[2,3-b][1]benzofuran-4-yl)-4-phenylpyridin-1-ium;1-methyl-2-(3-methyl-[1]benzofuro[2,3-b][1]benzofuran-4-yl)pyridin-1-ium;1-methyl-2-(3-methyl-[1]benzofuro[2,3-b][1]benzofuran-4-yl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium is Cc1cc[n+](C)c(-c2c(C)c3ccccc3c3c2oc2nc(C)ccc23)n1.Cc1cc[n+](C)c(-c2c(C)ccc3c2oc2oc4ccccc4c23)c1.Cc1ccc2c(oc3oc4ccccc4c32)c1-c1cc(-c2ccccc2)cc[n+]1C.Cc1ccc2c(oc3oc4ccccc4c32)c1-c1cccc[n+]1C.[2H]C([2H])([2H])C([2H])(C)c1cc[n+](C)c(-c2c(C)ccc3c2oc2oc4ccccc4c23)c1.

What is the InChIKey of 1,4-dimethyl-2-(3-methyl-[1]benzofuro[2,3-b][1]benzofuran-4-yl)pyridin-1-ium;9-(1,4-dimethylpyrimidin-1-ium-2-yl)-8,14-dimethyl-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;1-methyl-2-(3-methyl-[1]benzofuro[2,3-b][1]benzofuran-4-yl)-4-phenylpyridin-1-ium;1-methyl-2-(3-methyl-[1]benzofuro[2,3-b][1]benzofuran-4-yl)pyridin-1-ium;1-methyl-2-(3-methyl-[1]benzofuro[2,3-b][1]benzofuran-4-yl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium?

The InChIKey is QZYOUGBYGMFEFE-IACGYFQASA-N. The full InChI is InChI=1S/C27H20NO2.C24H22NO2.C23H20N3O.C22H18NO2.C21H16NO2/c1-17-12-13-21-25-20-10-6-7-11-23(20)29-27(25)30-26(21)24(17)22-16-19(14-15-28(22)2)18-8-4-3-5-9-18;1-14(2)16-11-12-25(4)19(13-16)21-15(3)9-10-18-22-17-7-5-6-8-20(17)26-24(22)27-23(18)21;1-13-9-10-18-20-17-8-6-5-7-16(17)15(3)19(21(20)27-23(18)25-13)22-24-14(2)11-12-26(22)4;1-13-10-11-23(3)17(12-13)19-14(2)8-9-16-20-15-6-4-5-7-18(15)24-22(20)25-21(16)19;1-13-10-11-15-19-14-7-3-4-9-17(14)23-21(19)24-20(15)18(13)16-8-5-6-12-22(16)2/h3-16H,1-2H3;5-14H,1-4H3;5-12H,1-4H3;4-12H,1-3H3;3-12H,1-2H3/q5*+1/i;1D3,14D;;;.

What are the key properties of 1,4-dimethyl-2-(3-methyl-[1]benzofuro[2,3-b][1]benzofuran-4-yl)pyridin-1-ium;9-(1,4-dimethylpyrimidin-1-ium-2-yl)-8,14-dimethyl-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;1-methyl-2-(3-methyl-[1]benzofuro[2,3-b][1]benzofuran-4-yl)-4-phenylpyridin-1-ium;1-methyl-2-(3-methyl-[1]benzofuro[2,3-b][1]benzofuran-4-yl)pyridin-1-ium;1-methyl-2-(3-methyl-[1]benzofuro[2,3-b][1]benzofuran-4-yl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium?

1,4-dimethyl-2-(3-methyl-[1]benzofuro[2,3-b][1]benzofuran-4-yl)pyridin-1-ium;9-(1,4-dimethylpyrimidin-1-ium-2-yl)-8,14-dimethyl-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;1-methyl-2-(3-methyl-[1]benzofuro[2,3-b][1]benzofuran-4-yl)-4-phenylpyridin-1-ium;1-methyl-2-(3-methyl-[1]benzofuro[2,3-b][1]benzofuran-4-yl)pyridin-1-ium;1-methyl-2-(3-methyl-[1]benzofuro[2,3-b][1]benzofuran-4-yl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium has a molecular weight of 1748.12 g/mol, XLogP of 28.57, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4-dimethyl-2-(3-methyl-[1]benzofuro[2,3-b][1]benzofuran-4-yl)pyridin-1-ium;9-(1,4-dimethylpyrimidin-1-ium-2-yl)-8,14-dimethyl-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;1-methyl-2-(3-methyl-[1]benzofuro[2,3-b][1]benzofuran-4-yl)-4-phenylpyridin-1-ium;1-methyl-2-(3-methyl-[1]benzofuro[2,3-b][1]benzofuran-4-yl)pyridin-1-ium;1-methyl-2-(3-methyl-[1]benzofuro[2,3-b][1]benzofuran-4-yl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium is sourced from PubChem (CID 161441211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).