7-methyl-4-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile

C30H26N3O+ — CID 166051722

About 7-methyl-4-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile

7-methyl-4-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile (PubChem CID 166051722) has the molecular formula C30H26N3O+ and a molecular weight of 444.56 g/mol. Its IUPAC name is 7-methyl-4-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile.

Molecular Properties

• Compound Name: 7-methyl-4-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
• PubChem CID: 166051722
• Molecular Formula: C30H26N3O+
• Molecular Weight: 444.56 g/mol
• Exact Mass: 444.21
• IUPAC Name: 7-methyl-4-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
• SMILES: Cc1ccc2c(oc3c(-c4ccc5c(c4)N(C)CCC5)c(C#N)ccc32)c1-c1cccc[n+]1C
• InChI: InChI=1S/C30H26N3O/c1-19-9-13-23-24-14-12-22(18-31)28(21-11-10-20-7-6-16-33(3)26(20)17-21)30(24)34-29(23)27(19)25-8-4-5-15-32(25)2/h4-5,8-15,17H,6-7,16H2,1-3H3/q+1
• InChIKey: FTBVOTMTTCELQS-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 44.05 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.56
LogP ≤ 5	6.31
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 7-methyl-4-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile?

The IUPAC name of 7-methyl-4-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile (CID 166051722) is 7-methyl-4-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile.

What is the SMILES notation for 7-methyl-4-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile?

The canonical SMILES for 7-methyl-4-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile is Cc1ccc2c(oc3c(-c4ccc5c(c4)N(C)CCC5)c(C#N)ccc32)c1-c1cccc[n+]1C.

What is the InChIKey of 7-methyl-4-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile?

The InChIKey is FTBVOTMTTCELQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N3O/c1-19-9-13-23-24-14-12-22(18-31)28(21-11-10-20-7-6-16-33(3)26(20)17-21)30(24)34-29(23)27(19)25-8-4-5-15-32(25)2/h4-5,8-15,17H,6-7,16H2,1-3H3/q+1.

What are the key properties of 7-methyl-4-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile?

7-methyl-4-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile has a molecular weight of 444.56 g/mol, XLogP of 6.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methyl-4-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile is sourced from PubChem (CID 166051722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).