2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-d][1,3]oxazole;2,6-dimethyl-5-(1-methylpyridin-1-ium-2-yl)-[1]benzothiolo[2,3-d][1,3]oxazole;2,6-dimethyl-5-(1-methylpyridin-1-ium-2-yl)-[1]benzothiolo[3,2-d][1,3]oxazole;2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzothiolo[3,2-d][1,3]oxazole;2,3,6-trimethyl-5-(1-methylpyridin-1-ium-2-yl)-1H-[1]benzofuro[2,3-d]imidazol-3-ium

C86H79N11O6S3+6 — CID 161276260

About 2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-d][1,3]oxazole;2,6-dimethyl-5-(1-methylpyridin-1-ium-2-yl)-[1]benzothiolo[2,3-d][1,3]oxazole;2,6-dimethyl-5-(1-methylpyridin-1-ium-2-yl)-[1]benzothiolo[3,2-d][1,3]oxazole;2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzothiolo[3,2-d][1,3]oxazole;2,3,6-trimethyl-5-(1-methylpyridin-1-ium-2-yl)-1H-[1]benzofuro[2,3-d]imidazol-3-ium

2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-d][1,3]oxazole;2,6-dimethyl-5-(1-methylpyridin-1-ium-2-yl)-[1]benzothiolo[2,3-d][1,3]oxazole;2,6-dimethyl-5-(1-methylpyridin-1-ium-2-yl)-[1]benzothiolo[3,2-d][1,3]oxazole;2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzothiolo[3,2-d][1,3]oxazole;2,3,6-trimethyl-5-(1-methylpyridin-1-ium-2-yl)-1H-[1]benzofuro[2,3-d]imidazol-3-ium (PubChem CID 161276260) has the molecular formula C86H79N11O6S3+6 and a molecular weight of 1458.85 g/mol. Its IUPAC name is 2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-d][1,3]oxazole;2,6-dimethyl-5-(1-methylpyridin-1-ium-2-yl)-[1]benzothiolo[2,3-d][1,3]oxazole;2,6-dimethyl-5-(1-methylpyridin-1-ium-2-yl)-[1]benzothiolo[3,2-d][1,3]oxazole;2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzothiolo[3,2-d][1,3]oxazole;2,3,6-trimethyl-5-(1-methylpyridin-1-ium-2-yl)-1H-[1]benzofuro[2,3-d]imidazol-3-ium.

Molecular Properties

• Compound Name: 2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-d][1,3]oxazole;2,6-dimethyl-5-(1-methylpyridin-1-ium-2-yl)-[1]benzothiolo[2,3-d][1,3]oxazole;2,6-dimethyl-5-(1-methylpyridin-1-ium-2-yl)-[1]benzothiolo[3,2-d][1,3]oxazole;2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzothiolo[3,2-d][1,3]oxazole;2,3,6-trimethyl-5-(1-methylpyridin-1-ium-2-yl)-1H-[1]benzofuro[2,3-d]imidazol-3-ium
• PubChem CID: 161276260
• Molecular Formula: C86H79N11O6S3+6
• Molecular Weight: 1458.85 g/mol
• Exact Mass: 1457.53
• IUPAC Name: 2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-d][1,3]oxazole;2,6-dimethyl-5-(1-methylpyridin-1-ium-2-yl)-[1]benzothiolo[2,3-d][1,3]oxazole;2,6-dimethyl-5-(1-methylpyridin-1-ium-2-yl)-[1]benzothiolo[3,2-d][1,3]oxazole;2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzothiolo[3,2-d][1,3]oxazole;2,3,6-trimethyl-5-(1-methylpyridin-1-ium-2-yl)-1H-[1]benzofuro[2,3-d]imidazol-3-ium
• SMILES: Cc1ccc2c(oc3c2[nH]c(C)[n+]3C)c1-c1cccc[n+]1C.Cc1nc2c(o1)oc1cc(-c3cccc[n+]3C)c(C)cc12.Cc1nc2c(o1)sc1c(-c3cccc[n+]3C)c(C)ccc12.Cc1nc2c(o1)sc1cc(-c3cccc[n+]3C)c(C)cc12.Cc1nc2sc3c(-c4cccc[n+]4C)c(C)ccc3c2o1
• InChI: InChI=1S/C18H18N3O.C17H15N2O2.3C17H15N2OS/c1-11-8-9-13-16-18(21(4)12(2)19-16)22-17(13)15(11)14-7-5-6-10-20(14)3;1-10-8-13-15(21-17-16(13)18-11(2)20-17)9-12(10)14-6-4-5-7-19(14)3;1-10-7-8-12-15-17(18-11(2)20-15)21-16(12)14(10)13-6-4-5-9-19(13)3;1-10-7-8-12-15-17(20-11(2)18-15)21-16(12)14(10)13-6-4-5-9-19(13)3;1-10-8-13-15(21-17-16(13)18-11(2)20-17)9-12(10)14-6-4-5-7-19(14)3/h5-10H,1-4H3;4*4-9H,1-3H3/q5*+1/p+1
• InChIKey: YOMCZNZIUWBWLG-UHFFFAOYSA-O
• XLogP: 18.98
• TPSA: 169.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1458.85
LogP ≤ 5	18.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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-6-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-d][1,3]oxazole;2,6-dimethyl-5-(1-methylpyridin-1-ium-2-yl)-[1]benzothiolo[2,3-d][1,3]oxazole;2,6-dimethyl-5-(1-methylpyridin-1-ium-2-yl)-[1]benzothiolo[3,2-d][1,3]oxazole;2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzothiolo[3,2-d][1,3]oxazole;2,3,6-trimethyl-5-(1-methylpyridin-1-ium-2-yl)-1H-[1]benzofuro[2,3-d]imidazol-3-ium?

The IUPAC name of 2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-d][1,3]oxazole;2,6-dimethyl-5-(1-methylpyridin-1-ium-2-yl)-[1]benzothiolo[2,3-d][1,3]oxazole;2,6-dimethyl-5-(1-methylpyridin-1-ium-2-yl)-[1]benzothiolo[3,2-d][1,3]oxazole;2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzothiolo[3,2-d][1,3]oxazole;2,3,6-trimethyl-5-(1-methylpyridin-1-ium-2-yl)-1H-[1]benzofuro[2,3-d]imidazol-3-ium (CID 161276260) is 2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-d][1,3]oxazole;2,6-dimethyl-5-(1-methylpyridin-1-ium-2-yl)-[1]benzothiolo[2,3-d][1,3]oxazole;2,6-dimethyl-5-(1-methylpyridin-1-ium-2-yl)-[1]benzothiolo[3,2-d][1,3]oxazole;2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzothiolo[3,2-d][1,3]oxazole;2,3,6-trimethyl-5-(1-methylpyridin-1-ium-2-yl)-1H-[1]benzofuro[2,3-d]imidazol-3-ium.

What is the SMILES notation for 2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-d][1,3]oxazole;2,6-dimethyl-5-(1-methylpyridin-1-ium-2-yl)-[1]benzothiolo[2,3-d][1,3]oxazole;2,6-dimethyl-5-(1-methylpyridin-1-ium-2-yl)-[1]benzothiolo[3,2-d][1,3]oxazole;2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzothiolo[3,2-d][1,3]oxazole;2,3,6-trimethyl-5-(1-methylpyridin-1-ium-2-yl)-1H-[1]benzofuro[2,3-d]imidazol-3-ium?

The canonical SMILES for 2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-d][1,3]oxazole;2,6-dimethyl-5-(1-methylpyridin-1-ium-2-yl)-[1]benzothiolo[2,3-d][1,3]oxazole;2,6-dimethyl-5-(1-methylpyridin-1-ium-2-yl)-[1]benzothiolo[3,2-d][1,3]oxazole;2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzothiolo[3,2-d][1,3]oxazole;2,3,6-trimethyl-5-(1-methylpyridin-1-ium-2-yl)-1H-[1]benzofuro[2,3-d]imidazol-3-ium is Cc1ccc2c(oc3c2[nH]c(C)[n+]3C)c1-c1cccc[n+]1C.Cc1nc2c(o1)oc1cc(-c3cccc[n+]3C)c(C)cc12.Cc1nc2c(o1)sc1c(-c3cccc[n+]3C)c(C)ccc12.Cc1nc2c(o1)sc1cc(-c3cccc[n+]3C)c(C)cc12.Cc1nc2sc3c(-c4cccc[n+]4C)c(C)ccc3c2o1.

What is the InChIKey of 2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-d][1,3]oxazole;2,6-dimethyl-5-(1-methylpyridin-1-ium-2-yl)-[1]benzothiolo[2,3-d][1,3]oxazole;2,6-dimethyl-5-(1-methylpyridin-1-ium-2-yl)-[1]benzothiolo[3,2-d][1,3]oxazole;2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzothiolo[3,2-d][1,3]oxazole;2,3,6-trimethyl-5-(1-methylpyridin-1-ium-2-yl)-1H-[1]benzofuro[2,3-d]imidazol-3-ium?

The InChIKey is YOMCZNZIUWBWLG-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H18N3O.C17H15N2O2.3C17H15N2OS/c1-11-8-9-13-16-18(21(4)12(2)19-16)22-17(13)15(11)14-7-5-6-10-20(14)3;1-10-8-13-15(21-17-16(13)18-11(2)20-17)9-12(10)14-6-4-5-7-19(14)3;1-10-7-8-12-15-17(18-11(2)20-15)21-16(12)14(10)13-6-4-5-9-19(13)3;1-10-7-8-12-15-17(20-11(2)18-15)21-16(12)14(10)13-6-4-5-9-19(13)3;1-10-8-13-15(21-17-16(13)18-11(2)20-17)9-12(10)14-6-4-5-7-19(14)3/h5-10H,1-4H3;4*4-9H,1-3H3/q5*+1/p+1.

What are the key properties of 2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-d][1,3]oxazole;2,6-dimethyl-5-(1-methylpyridin-1-ium-2-yl)-[1]benzothiolo[2,3-d][1,3]oxazole;2,6-dimethyl-5-(1-methylpyridin-1-ium-2-yl)-[1]benzothiolo[3,2-d][1,3]oxazole;2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzothiolo[3,2-d][1,3]oxazole;2,3,6-trimethyl-5-(1-methylpyridin-1-ium-2-yl)-1H-[1]benzofuro[2,3-d]imidazol-3-ium?

2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-d][1,3]oxazole;2,6-dimethyl-5-(1-methylpyridin-1-ium-2-yl)-[1]benzothiolo[2,3-d][1,3]oxazole;2,6-dimethyl-5-(1-methylpyridin-1-ium-2-yl)-[1]benzothiolo[3,2-d][1,3]oxazole;2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzothiolo[3,2-d][1,3]oxazole;2,3,6-trimethyl-5-(1-methylpyridin-1-ium-2-yl)-1H-[1]benzofuro[2,3-d]imidazol-3-ium has a molecular weight of 1458.85 g/mol, XLogP of 18.98, 5 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-d][1,3]oxazole;2,6-dimethyl-5-(1-methylpyridin-1-ium-2-yl)-[1]benzothiolo[2,3-d][1,3]oxazole;2,6-dimethyl-5-(1-methylpyridin-1-ium-2-yl)-[1]benzothiolo[3,2-d][1,3]oxazole;2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzothiolo[3,2-d][1,3]oxazole;2,3,6-trimethyl-5-(1-methylpyridin-1-ium-2-yl)-1H-[1]benzofuro[2,3-d]imidazol-3-ium is sourced from PubChem (CID 161276260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).