1-(1,4-dimethylpyridin-1-ium-2-yl)-2-methyldibenzofuran-4-carbonitrile;9-(1,4-dimethylpyridin-1-ium-2-yl)-8-methyldibenzofuran-1-carbonitrile;2-(6-isocyano-3-methyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium;2-(7-isocyano-3-methyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium;2-(8-isocyano-3-methyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium

C105H85N10O5+5 — CID 161349091

About 1-(1,4-dimethylpyridin-1-ium-2-yl)-2-methyldibenzofuran-4-carbonitrile;9-(1,4-dimethylpyridin-1-ium-2-yl)-8-methyldibenzofuran-1-carbonitrile;2-(6-isocyano-3-methyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium;2-(7-isocyano-3-methyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium;2-(8-isocyano-3-methyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium

1-(1,4-dimethylpyridin-1-ium-2-yl)-2-methyldibenzofuran-4-carbonitrile;9-(1,4-dimethylpyridin-1-ium-2-yl)-8-methyldibenzofuran-1-carbonitrile;2-(6-isocyano-3-methyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium;2-(7-isocyano-3-methyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium;2-(8-isocyano-3-methyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium (PubChem CID 161349091) has the molecular formula C105H85N10O5+5 and a molecular weight of 1566.90 g/mol. Its IUPAC name is 1-(1,4-dimethylpyridin-1-ium-2-yl)-2-methyldibenzofuran-4-carbonitrile;9-(1,4-dimethylpyridin-1-ium-2-yl)-8-methyldibenzofuran-1-carbonitrile;2-(6-isocyano-3-methyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium;2-(7-isocyano-3-methyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium;2-(8-isocyano-3-methyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium.

Molecular Properties

• Compound Name: 1-(1,4-dimethylpyridin-1-ium-2-yl)-2-methyldibenzofuran-4-carbonitrile;9-(1,4-dimethylpyridin-1-ium-2-yl)-8-methyldibenzofuran-1-carbonitrile;2-(6-isocyano-3-methyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium;2-(7-isocyano-3-methyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium;2-(8-isocyano-3-methyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium
• PubChem CID: 161349091
• Molecular Formula: C105H85N10O5+5
• Molecular Weight: 1566.90 g/mol
• Exact Mass: 1565.67
• IUPAC Name: 1-(1,4-dimethylpyridin-1-ium-2-yl)-2-methyldibenzofuran-4-carbonitrile;9-(1,4-dimethylpyridin-1-ium-2-yl)-8-methyldibenzofuran-1-carbonitrile;2-(6-isocyano-3-methyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium;2-(7-isocyano-3-methyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium;2-(8-isocyano-3-methyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium
• SMILES: Cc1cc[n+](C)c(-c2c(C)cc(C#N)c3oc4ccccc4c23)c1.Cc1cc[n+](C)c(-c2c(C)ccc3oc4cccc(C#N)c4c23)c1.[C-]#[N+]c1ccc2c(c1)oc1c(-c3ccc(C)c[n+]3C)c(C)ccc12.[C-]#[N+]c1ccc2oc3c(-c4ccc(C)c[n+]4C)c(C)ccc3c2c1.[C-]#[N+]c1cccc2c1oc1c(-c3ccc(C)c[n+]3C)c(C)ccc12
• InChI: InChI=1S/5C21H17N2O/c1-13-5-10-18(23(4)12-13)20-14(2)6-8-17-16-9-7-15(22-3)11-19(16)24-21(17)20;1-13-5-9-18(23(4)12-13)20-14(2)6-8-16-17-11-15(22-3)7-10-19(17)24-21(16)20;1-13-8-11-18(23(4)12-13)19-14(2)9-10-16-15-6-5-7-17(22-3)20(15)24-21(16)19;1-13-9-10-23(3)16(11-13)19-14(2)7-8-18-21(19)20-15(12-22)5-4-6-17(20)24-18;1-13-8-9-23(3)17(10-13)19-14(2)11-15(12-22)21-20(19)16-6-4-5-7-18(16)24-21/h3*5-12H,1-2,4H3;2*4-11H,1-3H3/q5*+1
• InChIKey: MNKBUXCWOPBNQM-UHFFFAOYSA-N
• XLogP: 24.87
• TPSA: 145.76 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1566.90
LogP ≤ 5	24.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dimethylpyridin-1-ium-2-yl)-2-methyldibenzofuran-4-carbonitrile;9-(1,4-dimethylpyridin-1-ium-2-yl)-8-methyldibenzofuran-1-carbonitrile;2-(6-isocyano-3-methyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium;2-(7-isocyano-3-methyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium;2-(8-isocyano-3-methyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium?

The IUPAC name of 1-(1,4-dimethylpyridin-1-ium-2-yl)-2-methyldibenzofuran-4-carbonitrile;9-(1,4-dimethylpyridin-1-ium-2-yl)-8-methyldibenzofuran-1-carbonitrile;2-(6-isocyano-3-methyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium;2-(7-isocyano-3-methyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium;2-(8-isocyano-3-methyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium (CID 161349091) is 1-(1,4-dimethylpyridin-1-ium-2-yl)-2-methyldibenzofuran-4-carbonitrile;9-(1,4-dimethylpyridin-1-ium-2-yl)-8-methyldibenzofuran-1-carbonitrile;2-(6-isocyano-3-methyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium;2-(7-isocyano-3-methyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium;2-(8-isocyano-3-methyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium.

What is the SMILES notation for 1-(1,4-dimethylpyridin-1-ium-2-yl)-2-methyldibenzofuran-4-carbonitrile;9-(1,4-dimethylpyridin-1-ium-2-yl)-8-methyldibenzofuran-1-carbonitrile;2-(6-isocyano-3-methyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium;2-(7-isocyano-3-methyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium;2-(8-isocyano-3-methyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium?

The canonical SMILES for 1-(1,4-dimethylpyridin-1-ium-2-yl)-2-methyldibenzofuran-4-carbonitrile;9-(1,4-dimethylpyridin-1-ium-2-yl)-8-methyldibenzofuran-1-carbonitrile;2-(6-isocyano-3-methyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium;2-(7-isocyano-3-methyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium;2-(8-isocyano-3-methyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium is Cc1cc[n+](C)c(-c2c(C)cc(C#N)c3oc4ccccc4c23)c1.Cc1cc[n+](C)c(-c2c(C)ccc3oc4cccc(C#N)c4c23)c1.[C-]#[N+]c1ccc2c(c1)oc1c(-c3ccc(C)c[n+]3C)c(C)ccc12.[C-]#[N+]c1ccc2oc3c(-c4ccc(C)c[n+]4C)c(C)ccc3c2c1.[C-]#[N+]c1cccc2c1oc1c(-c3ccc(C)c[n+]3C)c(C)ccc12.

What is the InChIKey of 1-(1,4-dimethylpyridin-1-ium-2-yl)-2-methyldibenzofuran-4-carbonitrile;9-(1,4-dimethylpyridin-1-ium-2-yl)-8-methyldibenzofuran-1-carbonitrile;2-(6-isocyano-3-methyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium;2-(7-isocyano-3-methyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium;2-(8-isocyano-3-methyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium?

The InChIKey is MNKBUXCWOPBNQM-UHFFFAOYSA-N. The full InChI is InChI=1S/5C21H17N2O/c1-13-5-10-18(23(4)12-13)20-14(2)6-8-17-16-9-7-15(22-3)11-19(16)24-21(17)20;1-13-5-9-18(23(4)12-13)20-14(2)6-8-16-17-11-15(22-3)7-10-19(17)24-21(16)20;1-13-8-11-18(23(4)12-13)19-14(2)9-10-16-15-6-5-7-17(22-3)20(15)24-21(16)19;1-13-9-10-23(3)16(11-13)19-14(2)7-8-18-21(19)20-15(12-22)5-4-6-17(20)24-18;1-13-8-9-23(3)17(10-13)19-14(2)11-15(12-22)21-20(19)16-6-4-5-7-18(16)24-21/h3*5-12H,1-2,4H3;2*4-11H,1-3H3/q5*+1.

What are the key properties of 1-(1,4-dimethylpyridin-1-ium-2-yl)-2-methyldibenzofuran-4-carbonitrile;9-(1,4-dimethylpyridin-1-ium-2-yl)-8-methyldibenzofuran-1-carbonitrile;2-(6-isocyano-3-methyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium;2-(7-isocyano-3-methyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium;2-(8-isocyano-3-methyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium?

1-(1,4-dimethylpyridin-1-ium-2-yl)-2-methyldibenzofuran-4-carbonitrile;9-(1,4-dimethylpyridin-1-ium-2-yl)-8-methyldibenzofuran-1-carbonitrile;2-(6-isocyano-3-methyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium;2-(7-isocyano-3-methyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium;2-(8-isocyano-3-methyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium has a molecular weight of 1566.90 g/mol, XLogP of 24.87, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,4-dimethylpyridin-1-ium-2-yl)-2-methyldibenzofuran-4-carbonitrile;9-(1,4-dimethylpyridin-1-ium-2-yl)-8-methyldibenzofuran-1-carbonitrile;2-(6-isocyano-3-methyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium;2-(7-isocyano-3-methyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium;2-(8-isocyano-3-methyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium is sourced from PubChem (CID 161349091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).