2-[6-(5-deuterio-1,2,3,3a,4,6,7,7a-octahydroinden-5-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium

C28H29FNO+ — CID 166051779

About 2-[6-(5-deuterio-1,2,3,3a,4,6,7,7a-octahydroinden-5-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium

2-[6-(5-deuterio-1,2,3,3a,4,6,7,7a-octahydroinden-5-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium (PubChem CID 166051779) has the molecular formula C28H29FNO+ and a molecular weight of 415.55 g/mol. Its IUPAC name is 2-[6-(5-deuterio-1,2,3,3a,4,6,7,7a-octahydroinden-5-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium.

Molecular Properties

• Compound Name: 2-[6-(5-deuterio-1,2,3,3a,4,6,7,7a-octahydroinden-5-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
• PubChem CID: 166051779
• Molecular Formula: C28H29FNO+
• Molecular Weight: 415.55 g/mol
• Exact Mass: 415.23
• IUPAC Name: 2-[6-(5-deuterio-1,2,3,3a,4,6,7,7a-octahydroinden-5-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
• SMILES: [2H]C1(c2c(F)ccc3c2oc2c(-c4cccc[n+]4C)c(C)ccc23)CCC2CCCC2C1
• InChI: InChI=1S/C28H29FNO/c1-17-9-12-21-22-13-14-23(29)26(20-11-10-18-6-5-7-19(18)16-20)28(22)31-27(21)25(17)24-8-3-4-15-30(24)2/h3-4,8-9,12-15,18-20H,5-7,10-11,16H2,1-2H3/q+1/i20D
• InChIKey: RYRPQIDOHMZFAA-YVHRXSIGSA-N
• XLogP: 7.21
• TPSA: 17.02 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.55
LogP ≤ 5	7.21
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-deuterio-1,2,3,3a,4,6,7,7a-octahydroinden-5-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?

The IUPAC name of 2-[6-(5-deuterio-1,2,3,3a,4,6,7,7a-octahydroinden-5-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium (CID 166051779) is 2-[6-(5-deuterio-1,2,3,3a,4,6,7,7a-octahydroinden-5-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium.

What is the SMILES notation for 2-[6-(5-deuterio-1,2,3,3a,4,6,7,7a-octahydroinden-5-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?

The canonical SMILES for 2-[6-(5-deuterio-1,2,3,3a,4,6,7,7a-octahydroinden-5-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium is [2H]C1(c2c(F)ccc3c2oc2c(-c4cccc[n+]4C)c(C)ccc23)CCC2CCCC2C1.

What is the InChIKey of 2-[6-(5-deuterio-1,2,3,3a,4,6,7,7a-octahydroinden-5-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?

The InChIKey is RYRPQIDOHMZFAA-YVHRXSIGSA-N. The full InChI is InChI=1S/C28H29FNO/c1-17-9-12-21-22-13-14-23(29)26(20-11-10-18-6-5-7-19(18)16-20)28(22)31-27(21)25(17)24-8-3-4-15-30(24)2/h3-4,8-9,12-15,18-20H,5-7,10-11,16H2,1-2H3/q+1/i20D.

What are the key properties of 2-[6-(5-deuterio-1,2,3,3a,4,6,7,7a-octahydroinden-5-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?

2-[6-(5-deuterio-1,2,3,3a,4,6,7,7a-octahydroinden-5-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium has a molecular weight of 415.55 g/mol, XLogP of 7.21, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(5-deuterio-1,2,3,3a,4,6,7,7a-octahydroinden-5-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium is sourced from PubChem (CID 166051779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).