2-[6-(5-cyclopentyl-5,6,7,8-tetrahydronaphthalen-2-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium

C34H34NO+ — CID 166051251

About 2-[6-(5-cyclopentyl-5,6,7,8-tetrahydronaphthalen-2-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium

2-[6-(5-cyclopentyl-5,6,7,8-tetrahydronaphthalen-2-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium (PubChem CID 166051251) has the molecular formula C34H34NO+ and a molecular weight of 472.65 g/mol. Its IUPAC name is 2-[6-(5-cyclopentyl-5,6,7,8-tetrahydronaphthalen-2-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium.

Molecular Properties

• Compound Name: 2-[6-(5-cyclopentyl-5,6,7,8-tetrahydronaphthalen-2-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
• PubChem CID: 166051251
• Molecular Formula: C34H34NO+
• Molecular Weight: 472.65 g/mol
• Exact Mass: 472.26
• IUPAC Name: 2-[6-(5-cyclopentyl-5,6,7,8-tetrahydronaphthalen-2-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
• SMILES: Cc1ccc2c(oc3c(-c4ccc5c(c4)CCCC5C4CCCC4)cccc32)c1-c1cccc[n+]1C
• InChI: InChI=1S/C34H34NO/c1-22-16-18-30-29-14-8-13-28(33(29)36-34(30)32(22)31-15-5-6-20-35(31)2)25-17-19-27-24(21-25)11-7-12-26(27)23-9-3-4-10-23/h5-6,8,13-21,23,26H,3-4,7,9-12H2,1-2H3/q+1
• InChIKey: TXYIOUQMUADRDW-UHFFFAOYSA-N
• XLogP: 8.66
• TPSA: 17.02 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.65
LogP ≤ 5	8.66
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 2-[6-(5-cyclopentyl-5,6,7,8-tetrahydronaphthalen-2-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?

The IUPAC name of 2-[6-(5-cyclopentyl-5,6,7,8-tetrahydronaphthalen-2-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium (CID 166051251) is 2-[6-(5-cyclopentyl-5,6,7,8-tetrahydronaphthalen-2-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium.

What is the SMILES notation for 2-[6-(5-cyclopentyl-5,6,7,8-tetrahydronaphthalen-2-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?

The canonical SMILES for 2-[6-(5-cyclopentyl-5,6,7,8-tetrahydronaphthalen-2-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium is Cc1ccc2c(oc3c(-c4ccc5c(c4)CCCC5C4CCCC4)cccc32)c1-c1cccc[n+]1C.

What is the InChIKey of 2-[6-(5-cyclopentyl-5,6,7,8-tetrahydronaphthalen-2-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?

The InChIKey is TXYIOUQMUADRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34NO/c1-22-16-18-30-29-14-8-13-28(33(29)36-34(30)32(22)31-15-5-6-20-35(31)2)25-17-19-27-24(21-25)11-7-12-26(27)23-9-3-4-10-23/h5-6,8,13-21,23,26H,3-4,7,9-12H2,1-2H3/q+1.

What are the key properties of 2-[6-(5-cyclopentyl-5,6,7,8-tetrahydronaphthalen-2-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?

2-[6-(5-cyclopentyl-5,6,7,8-tetrahydronaphthalen-2-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium has a molecular weight of 472.65 g/mol, XLogP of 8.66, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(5-cyclopentyl-5,6,7,8-tetrahydronaphthalen-2-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium is sourced from PubChem (CID 166051251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).