2-[5-(3,3-dimethylspiro[1-benzofuran-2,1'-cyclopentane]-6-yl)-2-methyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium

C28H32NO+ — CID 140899414

About 2-[5-(3,3-dimethylspiro[1-benzofuran-2,1'-cyclopentane]-6-yl)-2-methyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium

2-[5-(3,3-dimethylspiro[1-benzofuran-2,1'-cyclopentane]-6-yl)-2-methyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium (PubChem CID 140899414) has the molecular formula C28H32NO+ and a molecular weight of 401.59 g/mol. Its IUPAC name is 2-[5-(3,3-dimethylspiro[1-benzofuran-2,1'-cyclopentane]-6-yl)-2-methyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium.

Molecular Properties

• Compound Name: 2-[5-(3,3-dimethylspiro[1-benzofuran-2,1'-cyclopentane]-6-yl)-2-methyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium
• PubChem CID: 140899414
• Molecular Formula: C28H32NO+
• Molecular Weight: 401.59 g/mol
• Exact Mass: 401.27
• IUPAC Name: 2-[5-(3,3-dimethylspiro[1-benzofuran-2,1'-cyclopentane]-6-yl)-2-methyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium
• SMILES: [2H]C([2H])([2H])c1cc(C)c(-c2cccc[n+]2C)cc1-c1ccc2c(c1)OC1(CCCC1)C2(C)C
• InChI: InChI=1S/C28H32NO/c1-19-16-20(2)23(25-10-6-9-15-29(25)5)18-22(19)21-11-12-24-26(17-21)30-28(27(24,3)4)13-7-8-14-28/h6,9-12,15-18H,7-8,13-14H2,1-5H3/q+1/i1D3
• InChIKey: XYEGALKXYIZTDW-FIBGUPNXSA-N
• XLogP: 6.44
• TPSA: 13.11 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.59
LogP ≤ 5	6.44
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-[5-(3,3-dimethylspiro[1-benzofuran-2,1'-cyclopentane]-6-yl)-2-methyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium?

The IUPAC name of 2-[5-(3,3-dimethylspiro[1-benzofuran-2,1'-cyclopentane]-6-yl)-2-methyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium (CID 140899414) is 2-[5-(3,3-dimethylspiro[1-benzofuran-2,1'-cyclopentane]-6-yl)-2-methyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium.

What is the SMILES notation for 2-[5-(3,3-dimethylspiro[1-benzofuran-2,1'-cyclopentane]-6-yl)-2-methyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium?

The canonical SMILES for 2-[5-(3,3-dimethylspiro[1-benzofuran-2,1'-cyclopentane]-6-yl)-2-methyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium is [2H]C([2H])([2H])c1cc(C)c(-c2cccc[n+]2C)cc1-c1ccc2c(c1)OC1(CCCC1)C2(C)C.

What is the InChIKey of 2-[5-(3,3-dimethylspiro[1-benzofuran-2,1'-cyclopentane]-6-yl)-2-methyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium?

The InChIKey is XYEGALKXYIZTDW-FIBGUPNXSA-N. The full InChI is InChI=1S/C28H32NO/c1-19-16-20(2)23(25-10-6-9-15-29(25)5)18-22(19)21-11-12-24-26(17-21)30-28(27(24,3)4)13-7-8-14-28/h6,9-12,15-18H,7-8,13-14H2,1-5H3/q+1/i1D3.

What are the key properties of 2-[5-(3,3-dimethylspiro[1-benzofuran-2,1'-cyclopentane]-6-yl)-2-methyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium?

2-[5-(3,3-dimethylspiro[1-benzofuran-2,1'-cyclopentane]-6-yl)-2-methyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium has a molecular weight of 401.59 g/mol, XLogP of 6.44, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(3,3-dimethylspiro[1-benzofuran-2,1'-cyclopentane]-6-yl)-2-methyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium is sourced from PubChem (CID 140899414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).