1-methyl-2-[3-methyl-6-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)dibenzofuran-4-yl]pyridin-1-ium

C30H28NO+ — CID 166052163

About 1-methyl-2-[3-methyl-6-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)dibenzofuran-4-yl]pyridin-1-ium

1-methyl-2-[3-methyl-6-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)dibenzofuran-4-yl]pyridin-1-ium (PubChem CID 166052163) has the molecular formula C30H28NO+ and a molecular weight of 418.56 g/mol. Its IUPAC name is 1-methyl-2-[3-methyl-6-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)dibenzofuran-4-yl]pyridin-1-ium.

Molecular Properties

• Compound Name: 1-methyl-2-[3-methyl-6-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)dibenzofuran-4-yl]pyridin-1-ium
• PubChem CID: 166052163
• Molecular Formula: C30H28NO+
• Molecular Weight: 418.56 g/mol
• Exact Mass: 418.22
• IUPAC Name: 1-methyl-2-[3-methyl-6-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)dibenzofuran-4-yl]pyridin-1-ium
• SMILES: Cc1ccc(-c2cccc3c2oc2c(-c4cccc[n+]4C)c(C)ccc23)c2c1CCCC2
• InChI: InChI=1S/C30H28NO/c1-19-14-16-23(22-10-5-4-9-21(19)22)24-11-8-12-25-26-17-15-20(2)28(30(26)32-29(24)25)27-13-6-7-18-31(27)3/h6-8,11-18H,4-5,9-10H2,1-3H3/q+1
• InChIKey: JIFPGTZEYDKUFY-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 17.02 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.56
LogP ≤ 5	7.24
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-2-[3-methyl-6-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)dibenzofuran-4-yl]pyridin-1-ium?

The IUPAC name of 1-methyl-2-[3-methyl-6-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)dibenzofuran-4-yl]pyridin-1-ium (CID 166052163) is 1-methyl-2-[3-methyl-6-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)dibenzofuran-4-yl]pyridin-1-ium.

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

The canonical SMILES for 1-methyl-2-[3-methyl-6-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)dibenzofuran-4-yl]pyridin-1-ium is Cc1ccc(-c2cccc3c2oc2c(-c4cccc[n+]4C)c(C)ccc23)c2c1CCCC2.

What is the InChIKey of 1-methyl-2-[3-methyl-6-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)dibenzofuran-4-yl]pyridin-1-ium?

The InChIKey is JIFPGTZEYDKUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28NO/c1-19-14-16-23(22-10-5-4-9-21(19)22)24-11-8-12-25-26-17-15-20(2)28(30(26)32-29(24)25)27-13-6-7-18-31(27)3/h6-8,11-18H,4-5,9-10H2,1-3H3/q+1.

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

1-methyl-2-[3-methyl-6-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)dibenzofuran-4-yl]pyridin-1-ium has a molecular weight of 418.56 g/mol, XLogP of 7.24, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-2-[3-methyl-6-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)dibenzofuran-4-yl]pyridin-1-ium is sourced from PubChem (CID 166052163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).