6-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-4-[4-(2-methylpropyl)phenyl]dibenzofuran-3-carbonitrile

C35H37N2O+ — CID 166037766

About 6-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-4-[4-(2-methylpropyl)phenyl]dibenzofuran-3-carbonitrile

6-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-4-[4-(2-methylpropyl)phenyl]dibenzofuran-3-carbonitrile (PubChem CID 166037766) has the molecular formula C35H37N2O+ and a molecular weight of 501.69 g/mol. Its IUPAC name is 6-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-4-[4-(2-methylpropyl)phenyl]dibenzofuran-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-4-[4-(2-methylpropyl)phenyl]dibenzofuran-3-carbonitrile
• PubChem CID: 166037766
• Molecular Formula: C35H37N2O+
• Molecular Weight: 501.69 g/mol
• Exact Mass: 501.29
• IUPAC Name: 6-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-4-[4-(2-methylpropyl)phenyl]dibenzofuran-3-carbonitrile
• SMILES: Cc1ccc2c(oc3c(-c4ccc(CC(C)C)cc4)c(C#N)ccc32)c1-c1cc(CC(C)(C)C)cc[n+]1C
• InChI: InChI=1S/C35H37N2O/c1-22(2)18-24-9-11-26(12-10-24)32-27(21-36)13-15-29-28-14-8-23(3)31(33(28)38-34(29)32)30-19-25(16-17-37(30)7)20-35(4,5)6/h8-17,19,22H,18,20H2,1-7H3/q+1
• InChIKey: DXCXGXFLURNPFI-UHFFFAOYSA-N
• XLogP: 8.71
• TPSA: 40.81 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.69
LogP ≤ 5	8.71
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 6-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-4-[4-(2-methylpropyl)phenyl]dibenzofuran-3-carbonitrile?

The IUPAC name of 6-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-4-[4-(2-methylpropyl)phenyl]dibenzofuran-3-carbonitrile (CID 166037766) is 6-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-4-[4-(2-methylpropyl)phenyl]dibenzofuran-3-carbonitrile.

What is the SMILES notation for 6-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-4-[4-(2-methylpropyl)phenyl]dibenzofuran-3-carbonitrile?

The canonical SMILES for 6-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-4-[4-(2-methylpropyl)phenyl]dibenzofuran-3-carbonitrile is Cc1ccc2c(oc3c(-c4ccc(CC(C)C)cc4)c(C#N)ccc32)c1-c1cc(CC(C)(C)C)cc[n+]1C.

What is the InChIKey of 6-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-4-[4-(2-methylpropyl)phenyl]dibenzofuran-3-carbonitrile?

The InChIKey is DXCXGXFLURNPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N2O/c1-22(2)18-24-9-11-26(12-10-24)32-27(21-36)13-15-29-28-14-8-23(3)31(33(28)38-34(29)32)30-19-25(16-17-37(30)7)20-35(4,5)6/h8-17,19,22H,18,20H2,1-7H3/q+1.

What are the key properties of 6-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-4-[4-(2-methylpropyl)phenyl]dibenzofuran-3-carbonitrile?

6-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-4-[4-(2-methylpropyl)phenyl]dibenzofuran-3-carbonitrile has a molecular weight of 501.69 g/mol, XLogP of 8.71, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-4-[4-(2-methylpropyl)phenyl]dibenzofuran-3-carbonitrile is sourced from PubChem (CID 166037766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).