2-[6-(6-cyclohexyl-5,5,8,8-tetradeuterio-6,7-dihydronaphthalen-1-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium

C35H36NO+ — CID 166051950

About 2-[6-(6-cyclohexyl-5,5,8,8-tetradeuterio-6,7-dihydronaphthalen-1-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium

2-[6-(6-cyclohexyl-5,5,8,8-tetradeuterio-6,7-dihydronaphthalen-1-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium (PubChem CID 166051950) has the molecular formula C35H36NO+ and a molecular weight of 490.70 g/mol. Its IUPAC name is 2-[6-(6-cyclohexyl-5,5,8,8-tetradeuterio-6,7-dihydronaphthalen-1-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium.

Molecular Properties

• Compound Name: 2-[6-(6-cyclohexyl-5,5,8,8-tetradeuterio-6,7-dihydronaphthalen-1-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
• PubChem CID: 166051950
• Molecular Formula: C35H36NO+
• Molecular Weight: 490.70 g/mol
• Exact Mass: 490.30
• IUPAC Name: 2-[6-(6-cyclohexyl-5,5,8,8-tetradeuterio-6,7-dihydronaphthalen-1-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
• SMILES: [2H]C1([2H])CC(C2CCCCC2)C([2H])([2H])c2cccc(-c3cccc4c3oc3c(-c5cccc[n+]5C)c(C)ccc34)c21
• InChI: InChI=1S/C35H36NO/c1-23-17-19-31-30-15-9-14-29(34(30)37-35(31)33(23)32-16-6-7-21-36(32)2)28-13-8-12-26-22-25(18-20-27(26)28)24-10-4-3-5-11-24/h6-9,12-17,19,21,24-25H,3-5,10-11,18,20,22H2,1-2H3/q+1/i20D2,22D2
• InChIKey: VBVYORSJARJBHL-CMJIWFEKSA-N
• XLogP: 8.74
• TPSA: 17.02 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.70
LogP ≤ 5	8.74
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-(6-cyclohexyl-5,5,8,8-tetradeuterio-6,7-dihydronaphthalen-1-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?

The IUPAC name of 2-[6-(6-cyclohexyl-5,5,8,8-tetradeuterio-6,7-dihydronaphthalen-1-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium (CID 166051950) is 2-[6-(6-cyclohexyl-5,5,8,8-tetradeuterio-6,7-dihydronaphthalen-1-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium.

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

The canonical SMILES for 2-[6-(6-cyclohexyl-5,5,8,8-tetradeuterio-6,7-dihydronaphthalen-1-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium is [2H]C1([2H])CC(C2CCCCC2)C([2H])([2H])c2cccc(-c3cccc4c3oc3c(-c5cccc[n+]5C)c(C)ccc34)c21.

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

The InChIKey is VBVYORSJARJBHL-CMJIWFEKSA-N. The full InChI is InChI=1S/C35H36NO/c1-23-17-19-31-30-15-9-14-29(34(30)37-35(31)33(23)32-16-6-7-21-36(32)2)28-13-8-12-26-22-25(18-20-27(26)28)24-10-4-3-5-11-24/h6-9,12-17,19,21,24-25H,3-5,10-11,18,20,22H2,1-2H3/q+1/i20D2,22D2.

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

2-[6-(6-cyclohexyl-5,5,8,8-tetradeuterio-6,7-dihydronaphthalen-1-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium has a molecular weight of 490.70 g/mol, XLogP of 8.74, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(6-cyclohexyl-5,5,8,8-tetradeuterio-6,7-dihydronaphthalen-1-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium is sourced from PubChem (CID 166051950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).