1-methyl-2-(3-methyl-1-benzofuran-2-yl)pyridin-1-ium;1-methyl-2-(3-methylfuran-2-yl)pyridin-1-ium;1-methyl-2-(3-methylnaphthalen-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(3-methylthiophen-2-yl)pyridin-1-ium

C67H68N5O2S+5 — CID 158513175

About 1-methyl-2-(3-methyl-1-benzofuran-2-yl)pyridin-1-ium;1-methyl-2-(3-methylfuran-2-yl)pyridin-1-ium;1-methyl-2-(3-methylnaphthalen-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(3-methylthiophen-2-yl)pyridin-1-ium

1-methyl-2-(3-methyl-1-benzofuran-2-yl)pyridin-1-ium;1-methyl-2-(3-methylfuran-2-yl)pyridin-1-ium;1-methyl-2-(3-methylnaphthalen-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(3-methylthiophen-2-yl)pyridin-1-ium (PubChem CID 158513175) has the molecular formula C67H68N5O2S+5 and a molecular weight of 1007.38 g/mol. Its IUPAC name is 1-methyl-2-(3-methyl-1-benzofuran-2-yl)pyridin-1-ium;1-methyl-2-(3-methylfuran-2-yl)pyridin-1-ium;1-methyl-2-(3-methylnaphthalen-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(3-methylthiophen-2-yl)pyridin-1-ium.

Molecular Properties

• Compound Name: 1-methyl-2-(3-methyl-1-benzofuran-2-yl)pyridin-1-ium;1-methyl-2-(3-methylfuran-2-yl)pyridin-1-ium;1-methyl-2-(3-methylnaphthalen-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(3-methylthiophen-2-yl)pyridin-1-ium
• PubChem CID: 158513175
• Molecular Formula: C67H68N5O2S+5
• Molecular Weight: 1007.38 g/mol
• Exact Mass: 1006.51
• IUPAC Name: 1-methyl-2-(3-methyl-1-benzofuran-2-yl)pyridin-1-ium;1-methyl-2-(3-methylfuran-2-yl)pyridin-1-ium;1-methyl-2-(3-methylnaphthalen-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(3-methylthiophen-2-yl)pyridin-1-ium
• SMILES: Cc1c(-c2cccc[n+]2C)oc2ccccc12.Cc1cc2ccccc2cc1-c1cccc[n+]1C.Cc1ccccc1-c1cccc[n+]1C.Cc1ccoc1-c1cccc[n+]1C.Cc1ccsc1-c1cccc[n+]1C
• InChI: InChI=1S/C17H16N.C15H14NO.C13H14N.C11H12NO.C11H12NS/c1-13-11-14-7-3-4-8-15(14)12-16(13)17-9-5-6-10-18(17)2;1-11-12-7-3-4-9-14(12)17-15(11)13-8-5-6-10-16(13)2;1-11-7-3-4-8-12(11)13-9-5-6-10-14(13)2;2*1-9-6-8-13-11(9)10-5-3-4-7-12(10)2/h3-12H,1-2H3;3-10H,1-2H3;3-10H,1-2H3;2*3-8H,1-2H3/q5*+1
• InChIKey: QFMXYELIRXABAU-UHFFFAOYSA-N
• XLogP: 13.99
• TPSA: 45.68 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1007.38
LogP ≤ 5	13.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(3-methyl-1-benzofuran-2-yl)pyridin-1-ium;1-methyl-2-(3-methylfuran-2-yl)pyridin-1-ium;1-methyl-2-(3-methylnaphthalen-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(3-methylthiophen-2-yl)pyridin-1-ium?

The IUPAC name of 1-methyl-2-(3-methyl-1-benzofuran-2-yl)pyridin-1-ium;1-methyl-2-(3-methylfuran-2-yl)pyridin-1-ium;1-methyl-2-(3-methylnaphthalen-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(3-methylthiophen-2-yl)pyridin-1-ium (CID 158513175) is 1-methyl-2-(3-methyl-1-benzofuran-2-yl)pyridin-1-ium;1-methyl-2-(3-methylfuran-2-yl)pyridin-1-ium;1-methyl-2-(3-methylnaphthalen-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(3-methylthiophen-2-yl)pyridin-1-ium.

What is the SMILES notation for 1-methyl-2-(3-methyl-1-benzofuran-2-yl)pyridin-1-ium;1-methyl-2-(3-methylfuran-2-yl)pyridin-1-ium;1-methyl-2-(3-methylnaphthalen-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(3-methylthiophen-2-yl)pyridin-1-ium?

The canonical SMILES for 1-methyl-2-(3-methyl-1-benzofuran-2-yl)pyridin-1-ium;1-methyl-2-(3-methylfuran-2-yl)pyridin-1-ium;1-methyl-2-(3-methylnaphthalen-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(3-methylthiophen-2-yl)pyridin-1-ium is Cc1c(-c2cccc[n+]2C)oc2ccccc12.Cc1cc2ccccc2cc1-c1cccc[n+]1C.Cc1ccccc1-c1cccc[n+]1C.Cc1ccoc1-c1cccc[n+]1C.Cc1ccsc1-c1cccc[n+]1C.

What is the InChIKey of 1-methyl-2-(3-methyl-1-benzofuran-2-yl)pyridin-1-ium;1-methyl-2-(3-methylfuran-2-yl)pyridin-1-ium;1-methyl-2-(3-methylnaphthalen-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(3-methylthiophen-2-yl)pyridin-1-ium?

The InChIKey is QFMXYELIRXABAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N.C15H14NO.C13H14N.C11H12NO.C11H12NS/c1-13-11-14-7-3-4-8-15(14)12-16(13)17-9-5-6-10-18(17)2;1-11-12-7-3-4-9-14(12)17-15(11)13-8-5-6-10-16(13)2;1-11-7-3-4-8-12(11)13-9-5-6-10-14(13)2;2*1-9-6-8-13-11(9)10-5-3-4-7-12(10)2/h3-12H,1-2H3;3-10H,1-2H3;3-10H,1-2H3;2*3-8H,1-2H3/q5*+1.

What are the key properties of 1-methyl-2-(3-methyl-1-benzofuran-2-yl)pyridin-1-ium;1-methyl-2-(3-methylfuran-2-yl)pyridin-1-ium;1-methyl-2-(3-methylnaphthalen-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(3-methylthiophen-2-yl)pyridin-1-ium?

1-methyl-2-(3-methyl-1-benzofuran-2-yl)pyridin-1-ium;1-methyl-2-(3-methylfuran-2-yl)pyridin-1-ium;1-methyl-2-(3-methylnaphthalen-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(3-methylthiophen-2-yl)pyridin-1-ium has a molecular weight of 1007.38 g/mol, XLogP of 13.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-2-(3-methyl-1-benzofuran-2-yl)pyridin-1-ium;1-methyl-2-(3-methylfuran-2-yl)pyridin-1-ium;1-methyl-2-(3-methylnaphthalen-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(3-methylthiophen-2-yl)pyridin-1-ium is sourced from PubChem (CID 158513175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).