2-(1,3-dimethyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium;1,4,5-trimethyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium

C42H40N2O2+2 — CID 158855776

About 2-(1,3-dimethyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium;1,4,5-trimethyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium

2-(1,3-dimethyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium;1,4,5-trimethyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium (PubChem CID 158855776) has the molecular formula C42H40N2O2+2 and a molecular weight of 604.79 g/mol. Its IUPAC name is 2-(1,3-dimethyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium;1,4,5-trimethyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium.

Molecular Properties

• Compound Name: 2-(1,3-dimethyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium;1,4,5-trimethyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
• PubChem CID: 158855776
• Molecular Formula: C42H40N2O2+2
• Molecular Weight: 604.79 g/mol
• Exact Mass: 604.31
• IUPAC Name: 2-(1,3-dimethyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium;1,4,5-trimethyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
• SMILES: Cc1cc(-c2c(C)ccc3c2oc2ccccc23)[n+](C)cc1C.Cc1ccc(-c2c(C)cc(C)c3c2oc2ccccc23)[n+](C)c1
• InChI: InChI=1S/2C21H20NO/c1-13-9-10-17-16-7-5-6-8-19(16)23-21(17)20(13)18-11-14(2)15(3)12-22(18)4;1-13-9-10-17(22(4)12-13)20-15(3)11-14(2)19-16-7-5-6-8-18(16)23-21(19)20/h2*5-12H,1-4H3/q2*+1
• InChIKey: SIIJEALPBDCNHW-UHFFFAOYSA-N
• XLogP: 10.01
• TPSA: 34.04 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.79
LogP ≤ 5	10.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium;1,4,5-trimethyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium?

The IUPAC name of 2-(1,3-dimethyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium;1,4,5-trimethyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium (CID 158855776) is 2-(1,3-dimethyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium;1,4,5-trimethyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium.

What is the SMILES notation for 2-(1,3-dimethyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium;1,4,5-trimethyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium?

The canonical SMILES for 2-(1,3-dimethyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium;1,4,5-trimethyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium is Cc1cc(-c2c(C)ccc3c2oc2ccccc23)[n+](C)cc1C.Cc1ccc(-c2c(C)cc(C)c3c2oc2ccccc23)[n+](C)c1.

What is the InChIKey of 2-(1,3-dimethyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium;1,4,5-trimethyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium?

The InChIKey is SIIJEALPBDCNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H20NO/c1-13-9-10-17-16-7-5-6-8-19(16)23-21(17)20(13)18-11-14(2)15(3)12-22(18)4;1-13-9-10-17(22(4)12-13)20-15(3)11-14(2)19-16-7-5-6-8-18(16)23-21(19)20/h2*5-12H,1-4H3/q2*+1.

What are the key properties of 2-(1,3-dimethyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium;1,4,5-trimethyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium?

2-(1,3-dimethyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium;1,4,5-trimethyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium has a molecular weight of 604.79 g/mol, XLogP of 10.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-dimethyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium;1,4,5-trimethyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium is sourced from PubChem (CID 158855776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).