1-methyl-4-propan-2-yl-2-(3,11,11-trimethylfluoreno[3,2-b][1]benzofuran-4-yl)pyridin-1-ium

C31H30NO+ — CID 155648800

About 1-methyl-4-propan-2-yl-2-(3,11,11-trimethylfluoreno[3,2-b][1]benzofuran-4-yl)pyridin-1-ium

1-methyl-4-propan-2-yl-2-(3,11,11-trimethylfluoreno[3,2-b][1]benzofuran-4-yl)pyridin-1-ium (PubChem CID 155648800) has the molecular formula C31H30NO+ and a molecular weight of 432.59 g/mol. Its IUPAC name is 1-methyl-4-propan-2-yl-2-(3,11,11-trimethylfluoreno[3,2-b][1]benzofuran-4-yl)pyridin-1-ium.

Molecular Properties

• Compound Name: 1-methyl-4-propan-2-yl-2-(3,11,11-trimethylfluoreno[3,2-b][1]benzofuran-4-yl)pyridin-1-ium
• PubChem CID: 155648800
• Molecular Formula: C31H30NO+
• Molecular Weight: 432.59 g/mol
• Exact Mass: 432.23
• IUPAC Name: 1-methyl-4-propan-2-yl-2-(3,11,11-trimethylfluoreno[3,2-b][1]benzofuran-4-yl)pyridin-1-ium
• SMILES: Cc1ccc2c(oc3cc4c(cc32)C(C)(C)c2ccccc2-4)c1-c1cc(C(C)C)cc[n+]1C
• InChI: InChI=1S/C31H30NO/c1-18(2)20-13-14-32(6)27(15-20)29-19(3)11-12-22-24-16-26-23(17-28(24)33-30(22)29)21-9-7-8-10-25(21)31(26,4)5/h7-18H,1-6H3/q+1
• InChIKey: OZFUWNDOHCGJQV-UHFFFAOYSA-N
• XLogP: 7.82
• TPSA: 17.02 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.59
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-propan-2-yl-2-(3,11,11-trimethylfluoreno[3,2-b][1]benzofuran-4-yl)pyridin-1-ium?

The IUPAC name of 1-methyl-4-propan-2-yl-2-(3,11,11-trimethylfluoreno[3,2-b][1]benzofuran-4-yl)pyridin-1-ium (CID 155648800) is 1-methyl-4-propan-2-yl-2-(3,11,11-trimethylfluoreno[3,2-b][1]benzofuran-4-yl)pyridin-1-ium.

What is the SMILES notation for 1-methyl-4-propan-2-yl-2-(3,11,11-trimethylfluoreno[3,2-b][1]benzofuran-4-yl)pyridin-1-ium?

The canonical SMILES for 1-methyl-4-propan-2-yl-2-(3,11,11-trimethylfluoreno[3,2-b][1]benzofuran-4-yl)pyridin-1-ium is Cc1ccc2c(oc3cc4c(cc32)C(C)(C)c2ccccc2-4)c1-c1cc(C(C)C)cc[n+]1C.

What is the InChIKey of 1-methyl-4-propan-2-yl-2-(3,11,11-trimethylfluoreno[3,2-b][1]benzofuran-4-yl)pyridin-1-ium?

The InChIKey is OZFUWNDOHCGJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30NO/c1-18(2)20-13-14-32(6)27(15-20)29-19(3)11-12-22-24-16-26-23(17-28(24)33-30(22)29)21-9-7-8-10-25(21)31(26,4)5/h7-18H,1-6H3/q+1.

What are the key properties of 1-methyl-4-propan-2-yl-2-(3,11,11-trimethylfluoreno[3,2-b][1]benzofuran-4-yl)pyridin-1-ium?

1-methyl-4-propan-2-yl-2-(3,11,11-trimethylfluoreno[3,2-b][1]benzofuran-4-yl)pyridin-1-ium has a molecular weight of 432.59 g/mol, XLogP of 7.82, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-4-propan-2-yl-2-(3,11,11-trimethylfluoreno[3,2-b][1]benzofuran-4-yl)pyridin-1-ium is sourced from PubChem (CID 155648800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).