3-(cyclopentylmethyl)-6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2-dimethylpyridin-1-ium

C34H33N2O+ — CID 163577327

About 3-(cyclopentylmethyl)-6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2-dimethylpyridin-1-ium

3-(cyclopentylmethyl)-6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2-dimethylpyridin-1-ium (PubChem CID 163577327) has the molecular formula C34H33N2O+ and a molecular weight of 485.65 g/mol. Its IUPAC name is 3-(cyclopentylmethyl)-6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2-dimethylpyridin-1-ium.

Molecular Properties

• Compound Name: 3-(cyclopentylmethyl)-6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2-dimethylpyridin-1-ium
• PubChem CID: 163577327
• Molecular Formula: C34H33N2O+
• Molecular Weight: 485.65 g/mol
• Exact Mass: 485.26
• IUPAC Name: 3-(cyclopentylmethyl)-6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2-dimethylpyridin-1-ium
• SMILES: [C-]#[N+]c1c(C)cc2c(oc3c(-c4ccc(CC5CCCC5)c(C)[n+]4C)c(C)ccc32)c1-c1ccccc1
• InChI: InChI=1S/C34H33N2O/c1-21-15-17-27-28-19-22(2)32(35-4)31(25-13-7-6-8-14-25)34(28)37-33(27)30(21)29-18-16-26(23(3)36(29)5)20-24-11-9-10-12-24/h6-8,13-19,24H,9-12,20H2,1-3,5H3/q+1
• InChIKey: YQDGLBRQSWCFGO-UHFFFAOYSA-N
• XLogP: 8.95
• TPSA: 21.38 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.65
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopentylmethyl)-6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2-dimethylpyridin-1-ium?

The IUPAC name of 3-(cyclopentylmethyl)-6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2-dimethylpyridin-1-ium (CID 163577327) is 3-(cyclopentylmethyl)-6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2-dimethylpyridin-1-ium.

What is the SMILES notation for 3-(cyclopentylmethyl)-6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2-dimethylpyridin-1-ium?

The canonical SMILES for 3-(cyclopentylmethyl)-6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2-dimethylpyridin-1-ium is [C-]#[N+]c1c(C)cc2c(oc3c(-c4ccc(CC5CCCC5)c(C)[n+]4C)c(C)ccc32)c1-c1ccccc1.

What is the InChIKey of 3-(cyclopentylmethyl)-6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2-dimethylpyridin-1-ium?

The InChIKey is YQDGLBRQSWCFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N2O/c1-21-15-17-27-28-19-22(2)32(35-4)31(25-13-7-6-8-14-25)34(28)37-33(27)30(21)29-18-16-26(23(3)36(29)5)20-24-11-9-10-12-24/h6-8,13-19,24H,9-12,20H2,1-3,5H3/q+1.

What are the key properties of 3-(cyclopentylmethyl)-6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2-dimethylpyridin-1-ium?

3-(cyclopentylmethyl)-6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2-dimethylpyridin-1-ium has a molecular weight of 485.65 g/mol, XLogP of 8.95, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(cyclopentylmethyl)-6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2-dimethylpyridin-1-ium is sourced from PubChem (CID 163577327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).