[2-(7-isocyano-2,3-dimethyldibenzofuran-4-yl)-1-methyl-4-(2-methylpropyl)quinolin-1-ium-6-yl]-trimethylsilane

C32H35N2OSi+ — CID 164808010

About [2-(7-isocyano-2,3-dimethyldibenzofuran-4-yl)-1-methyl-4-(2-methylpropyl)quinolin-1-ium-6-yl]-trimethylsilane

[2-(7-isocyano-2,3-dimethyldibenzofuran-4-yl)-1-methyl-4-(2-methylpropyl)quinolin-1-ium-6-yl]-trimethylsilane (PubChem CID 164808010) has the molecular formula C32H35N2OSi+ and a molecular weight of 491.73 g/mol. Its IUPAC name is [2-(7-isocyano-2,3-dimethyldibenzofuran-4-yl)-1-methyl-4-(2-methylpropyl)quinolin-1-ium-6-yl]-trimethylsilane.

Molecular Properties

• Compound Name: [2-(7-isocyano-2,3-dimethyldibenzofuran-4-yl)-1-methyl-4-(2-methylpropyl)quinolin-1-ium-6-yl]-trimethylsilane
• PubChem CID: 164808010
• Molecular Formula: C32H35N2OSi+
• Molecular Weight: 491.73 g/mol
• Exact Mass: 491.25
• IUPAC Name: [2-(7-isocyano-2,3-dimethyldibenzofuran-4-yl)-1-methyl-4-(2-methylpropyl)quinolin-1-ium-6-yl]-trimethylsilane
• SMILES: [C-]#[N+]c1ccc2c(c1)oc1c(-c3cc(CC(C)C)c4cc([Si](C)(C)C)ccc4[n+]3C)c(C)c(C)cc12
• InChI: InChI=1S/C32H35N2OSi/c1-19(2)14-22-16-29(34(6)28-13-11-24(18-26(22)28)36(7,8)9)31-21(4)20(3)15-27-25-12-10-23(33-5)17-30(25)35-32(27)31/h10-13,15-19H,14H2,1-4,6-9H3/q+1
• InChIKey: YJBKODKBADLLJP-UHFFFAOYSA-N
• XLogP: 8.14
• TPSA: 21.38 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.73
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(7-isocyano-2,3-dimethyldibenzofuran-4-yl)-1-methyl-4-(2-methylpropyl)quinolin-1-ium-6-yl]-trimethylsilane?

The IUPAC name of [2-(7-isocyano-2,3-dimethyldibenzofuran-4-yl)-1-methyl-4-(2-methylpropyl)quinolin-1-ium-6-yl]-trimethylsilane (CID 164808010) is [2-(7-isocyano-2,3-dimethyldibenzofuran-4-yl)-1-methyl-4-(2-methylpropyl)quinolin-1-ium-6-yl]-trimethylsilane.

What is the SMILES notation for [2-(7-isocyano-2,3-dimethyldibenzofuran-4-yl)-1-methyl-4-(2-methylpropyl)quinolin-1-ium-6-yl]-trimethylsilane?

The canonical SMILES for [2-(7-isocyano-2,3-dimethyldibenzofuran-4-yl)-1-methyl-4-(2-methylpropyl)quinolin-1-ium-6-yl]-trimethylsilane is [C-]#[N+]c1ccc2c(c1)oc1c(-c3cc(CC(C)C)c4cc([Si](C)(C)C)ccc4[n+]3C)c(C)c(C)cc12.

What is the InChIKey of [2-(7-isocyano-2,3-dimethyldibenzofuran-4-yl)-1-methyl-4-(2-methylpropyl)quinolin-1-ium-6-yl]-trimethylsilane?

The InChIKey is YJBKODKBADLLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N2OSi/c1-19(2)14-22-16-29(34(6)28-13-11-24(18-26(22)28)36(7,8)9)31-21(4)20(3)15-27-25-12-10-23(33-5)17-30(25)35-32(27)31/h10-13,15-19H,14H2,1-4,6-9H3/q+1.

What are the key properties of [2-(7-isocyano-2,3-dimethyldibenzofuran-4-yl)-1-methyl-4-(2-methylpropyl)quinolin-1-ium-6-yl]-trimethylsilane?

[2-(7-isocyano-2,3-dimethyldibenzofuran-4-yl)-1-methyl-4-(2-methylpropyl)quinolin-1-ium-6-yl]-trimethylsilane has a molecular weight of 491.73 g/mol, XLogP of 8.14, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(7-isocyano-2,3-dimethyldibenzofuran-4-yl)-1-methyl-4-(2-methylpropyl)quinolin-1-ium-6-yl]-trimethylsilane is sourced from PubChem (CID 164808010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).