2,7-dimethyl-8-[1-methyl-6-(3-methyl-1,3-benzothiazol-3-ium-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2-[6-(2,5-dimethylpyrazol-3-yl)-1-methylpyridin-1-ium-2-yl]-3-methyl-1,3-thiazol-3-ium;3-methyl-2-[1-methyl-6-(3-methyldibenzofuran-4-yl)pyridin-1-ium-2-yl]-1,3-benzothiazol-3-ium;3-methyl-2-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]-1,3-benzothiazol-3-ium

C90H83N11O2S4+8 — CID 161065778

About 2,7-dimethyl-8-[1-methyl-6-(3-methyl-1,3-benzothiazol-3-ium-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2-[6-(2,5-dimethylpyrazol-3-yl)-1-methylpyridin-1-ium-2-yl]-3-methyl-1,3-thiazol-3-ium;3-methyl-2-[1-methyl-6-(3-methyldibenzofuran-4-yl)pyridin-1-ium-2-yl]-1,3-benzothiazol-3-ium;3-methyl-2-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]-1,3-benzothiazol-3-ium

2,7-dimethyl-8-[1-methyl-6-(3-methyl-1,3-benzothiazol-3-ium-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2-[6-(2,5-dimethylpyrazol-3-yl)-1-methylpyridin-1-ium-2-yl]-3-methyl-1,3-thiazol-3-ium;3-methyl-2-[1-methyl-6-(3-methyldibenzofuran-4-yl)pyridin-1-ium-2-yl]-1,3-benzothiazol-3-ium;3-methyl-2-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]-1,3-benzothiazol-3-ium (PubChem CID 161065778) has the molecular formula C90H83N11O2S4+8 and a molecular weight of 1479.00 g/mol. Its IUPAC name is 2,7-dimethyl-8-[1-methyl-6-(3-methyl-1,3-benzothiazol-3-ium-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2-[6-(2,5-dimethylpyrazol-3-yl)-1-methylpyridin-1-ium-2-yl]-3-methyl-1,3-thiazol-3-ium;3-methyl-2-[1-methyl-6-(3-methyldibenzofuran-4-yl)pyridin-1-ium-2-yl]-1,3-benzothiazol-3-ium;3-methyl-2-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]-1,3-benzothiazol-3-ium.

Molecular Properties

• Compound Name: 2,7-dimethyl-8-[1-methyl-6-(3-methyl-1,3-benzothiazol-3-ium-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2-[6-(2,5-dimethylpyrazol-3-yl)-1-methylpyridin-1-ium-2-yl]-3-methyl-1,3-thiazol-3-ium;3-methyl-2-[1-methyl-6-(3-methyldibenzofuran-4-yl)pyridin-1-ium-2-yl]-1,3-benzothiazol-3-ium;3-methyl-2-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]-1,3-benzothiazol-3-ium
• PubChem CID: 161065778
• Molecular Formula: C90H83N11O2S4+8
• Molecular Weight: 1479.00 g/mol
• Exact Mass: 1477.56
• IUPAC Name: 2,7-dimethyl-8-[1-methyl-6-(3-methyl-1,3-benzothiazol-3-ium-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2-[6-(2,5-dimethylpyrazol-3-yl)-1-methylpyridin-1-ium-2-yl]-3-methyl-1,3-thiazol-3-ium;3-methyl-2-[1-methyl-6-(3-methyldibenzofuran-4-yl)pyridin-1-ium-2-yl]-1,3-benzothiazol-3-ium;3-methyl-2-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]-1,3-benzothiazol-3-ium
• SMILES: Cc1cc(-c2cccc(-c3scc[n+]3C)[n+]2C)n(C)n1.Cc1ccc2c(n1)oc1c(-c3cccc(-c4sc5ccccc5[n+]4C)[n+]3C)c(C)ccc12.Cc1ccc2c(oc3ccccc32)c1-c1cccc(-c2sc3ccccc3[n+]2C)[n+]1C.Cc1ccccc1-c1cccc(-c2sc3ccccc3[n+]2C)[n+]1C
• InChI: InChI=1S/C27H23N3OS.C27H22N2OS.C21H20N2S.C15H18N4S/c1-16-12-14-18-19-15-13-17(2)28-26(19)31-25(18)24(16)21-9-7-10-22(29(21)3)27-30(4)20-8-5-6-11-23(20)32-27;1-17-15-16-19-18-9-4-6-13-23(18)30-26(19)25(17)21-11-8-12-22(28(21)2)27-29(3)20-10-5-7-14-24(20)31-27;1-15-9-4-5-10-16(15)17-12-8-13-19(22(17)2)21-23(3)18-11-6-7-14-20(18)24-21;1-11-10-14(19(4)16-11)12-6-5-7-13(18(12)3)15-17(2)8-9-20-15/h5-15H,1-4H3;4-16H,1-3H3;4-14H,1-3H3;5-10H,1-4H3/q4*+2
• InChIKey: AMHWPVDKXARWND-UHFFFAOYSA-N
• XLogP: 17.85
• TPSA: 88.03 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1479.00
LogP ≤ 5	17.85
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 2,7-dimethyl-8-[1-methyl-6-(3-methyl-1,3-benzothiazol-3-ium-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2-[6-(2,5-dimethylpyrazol-3-yl)-1-methylpyridin-1-ium-2-yl]-3-methyl-1,3-thiazol-3-ium;3-methyl-2-[1-methyl-6-(3-methyldibenzofuran-4-yl)pyridin-1-ium-2-yl]-1,3-benzothiazol-3-ium;3-methyl-2-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]-1,3-benzothiazol-3-ium?

The IUPAC name of 2,7-dimethyl-8-[1-methyl-6-(3-methyl-1,3-benzothiazol-3-ium-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2-[6-(2,5-dimethylpyrazol-3-yl)-1-methylpyridin-1-ium-2-yl]-3-methyl-1,3-thiazol-3-ium;3-methyl-2-[1-methyl-6-(3-methyldibenzofuran-4-yl)pyridin-1-ium-2-yl]-1,3-benzothiazol-3-ium;3-methyl-2-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]-1,3-benzothiazol-3-ium (CID 161065778) is 2,7-dimethyl-8-[1-methyl-6-(3-methyl-1,3-benzothiazol-3-ium-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2-[6-(2,5-dimethylpyrazol-3-yl)-1-methylpyridin-1-ium-2-yl]-3-methyl-1,3-thiazol-3-ium;3-methyl-2-[1-methyl-6-(3-methyldibenzofuran-4-yl)pyridin-1-ium-2-yl]-1,3-benzothiazol-3-ium;3-methyl-2-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]-1,3-benzothiazol-3-ium.

What is the SMILES notation for 2,7-dimethyl-8-[1-methyl-6-(3-methyl-1,3-benzothiazol-3-ium-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2-[6-(2,5-dimethylpyrazol-3-yl)-1-methylpyridin-1-ium-2-yl]-3-methyl-1,3-thiazol-3-ium;3-methyl-2-[1-methyl-6-(3-methyldibenzofuran-4-yl)pyridin-1-ium-2-yl]-1,3-benzothiazol-3-ium;3-methyl-2-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]-1,3-benzothiazol-3-ium?

The canonical SMILES for 2,7-dimethyl-8-[1-methyl-6-(3-methyl-1,3-benzothiazol-3-ium-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2-[6-(2,5-dimethylpyrazol-3-yl)-1-methylpyridin-1-ium-2-yl]-3-methyl-1,3-thiazol-3-ium;3-methyl-2-[1-methyl-6-(3-methyldibenzofuran-4-yl)pyridin-1-ium-2-yl]-1,3-benzothiazol-3-ium;3-methyl-2-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]-1,3-benzothiazol-3-ium is Cc1cc(-c2cccc(-c3scc[n+]3C)[n+]2C)n(C)n1.Cc1ccc2c(n1)oc1c(-c3cccc(-c4sc5ccccc5[n+]4C)[n+]3C)c(C)ccc12.Cc1ccc2c(oc3ccccc32)c1-c1cccc(-c2sc3ccccc3[n+]2C)[n+]1C.Cc1ccccc1-c1cccc(-c2sc3ccccc3[n+]2C)[n+]1C.

What is the InChIKey of 2,7-dimethyl-8-[1-methyl-6-(3-methyl-1,3-benzothiazol-3-ium-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2-[6-(2,5-dimethylpyrazol-3-yl)-1-methylpyridin-1-ium-2-yl]-3-methyl-1,3-thiazol-3-ium;3-methyl-2-[1-methyl-6-(3-methyldibenzofuran-4-yl)pyridin-1-ium-2-yl]-1,3-benzothiazol-3-ium;3-methyl-2-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]-1,3-benzothiazol-3-ium?

The InChIKey is AMHWPVDKXARWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3OS.C27H22N2OS.C21H20N2S.C15H18N4S/c1-16-12-14-18-19-15-13-17(2)28-26(19)31-25(18)24(16)21-9-7-10-22(29(21)3)27-30(4)20-8-5-6-11-23(20)32-27;1-17-15-16-19-18-9-4-6-13-23(18)30-26(19)25(17)21-11-8-12-22(28(21)2)27-29(3)20-10-5-7-14-24(20)31-27;1-15-9-4-5-10-16(15)17-12-8-13-19(22(17)2)21-23(3)18-11-6-7-14-20(18)24-21;1-11-10-14(19(4)16-11)12-6-5-7-13(18(12)3)15-17(2)8-9-20-15/h5-15H,1-4H3;4-16H,1-3H3;4-14H,1-3H3;5-10H,1-4H3/q4*+2.

What are the key properties of 2,7-dimethyl-8-[1-methyl-6-(3-methyl-1,3-benzothiazol-3-ium-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2-[6-(2,5-dimethylpyrazol-3-yl)-1-methylpyridin-1-ium-2-yl]-3-methyl-1,3-thiazol-3-ium;3-methyl-2-[1-methyl-6-(3-methyldibenzofuran-4-yl)pyridin-1-ium-2-yl]-1,3-benzothiazol-3-ium;3-methyl-2-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]-1,3-benzothiazol-3-ium?

2,7-dimethyl-8-[1-methyl-6-(3-methyl-1,3-benzothiazol-3-ium-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2-[6-(2,5-dimethylpyrazol-3-yl)-1-methylpyridin-1-ium-2-yl]-3-methyl-1,3-thiazol-3-ium;3-methyl-2-[1-methyl-6-(3-methyldibenzofuran-4-yl)pyridin-1-ium-2-yl]-1,3-benzothiazol-3-ium;3-methyl-2-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]-1,3-benzothiazol-3-ium has a molecular weight of 1479.00 g/mol, XLogP of 17.85, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,7-dimethyl-8-[1-methyl-6-(3-methyl-1,3-benzothiazol-3-ium-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2-[6-(2,5-dimethylpyrazol-3-yl)-1-methylpyridin-1-ium-2-yl]-3-methyl-1,3-thiazol-3-ium;3-methyl-2-[1-methyl-6-(3-methyldibenzofuran-4-yl)pyridin-1-ium-2-yl]-1,3-benzothiazol-3-ium;3-methyl-2-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]-1,3-benzothiazol-3-ium is sourced from PubChem (CID 161065778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).