3-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-4-(5-propan-2-ylpyrimidin-2-yl)isoquinolin-2-ium

C29H34N3+ — CID 166054424

About 3-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-4-(5-propan-2-ylpyrimidin-2-yl)isoquinolin-2-ium

3-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-4-(5-propan-2-ylpyrimidin-2-yl)isoquinolin-2-ium (PubChem CID 166054424) has the molecular formula C29H34N3+ and a molecular weight of 424.61 g/mol. Its IUPAC name is 3-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-4-(5-propan-2-ylpyrimidin-2-yl)isoquinolin-2-ium.

Molecular Properties

• Compound Name: 3-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-4-(5-propan-2-ylpyrimidin-2-yl)isoquinolin-2-ium
• PubChem CID: 166054424
• Molecular Formula: C29H34N3+
• Molecular Weight: 424.61 g/mol
• Exact Mass: 424.27
• IUPAC Name: 3-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-4-(5-propan-2-ylpyrimidin-2-yl)isoquinolin-2-ium
• SMILES: Cc1cc(C(C)(C)C)cc(-c2c(-c3ncc(C(C)C)cn3)c3ccccc3c[n+]2C)c1C
• InChI: InChI=1S/C29H34N3/c1-18(2)22-15-30-28(31-16-22)26-24-12-10-9-11-21(24)17-32(8)27(26)25-14-23(29(5,6)7)13-19(3)20(25)4/h9-18H,1-8H3/q+1
• InChIKey: AFGIPZROFDAKRW-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 29.66 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.61
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-4-(5-propan-2-ylpyrimidin-2-yl)isoquinolin-2-ium?

The IUPAC name of 3-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-4-(5-propan-2-ylpyrimidin-2-yl)isoquinolin-2-ium (CID 166054424) is 3-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-4-(5-propan-2-ylpyrimidin-2-yl)isoquinolin-2-ium.

What is the SMILES notation for 3-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-4-(5-propan-2-ylpyrimidin-2-yl)isoquinolin-2-ium?

The canonical SMILES for 3-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-4-(5-propan-2-ylpyrimidin-2-yl)isoquinolin-2-ium is Cc1cc(C(C)(C)C)cc(-c2c(-c3ncc(C(C)C)cn3)c3ccccc3c[n+]2C)c1C.

What is the InChIKey of 3-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-4-(5-propan-2-ylpyrimidin-2-yl)isoquinolin-2-ium?

The InChIKey is AFGIPZROFDAKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N3/c1-18(2)22-15-30-28(31-16-22)26-24-12-10-9-11-21(24)17-32(8)27(26)25-14-23(29(5,6)7)13-19(3)20(25)4/h9-18H,1-8H3/q+1.

What are the key properties of 3-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-4-(5-propan-2-ylpyrimidin-2-yl)isoquinolin-2-ium?

3-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-4-(5-propan-2-ylpyrimidin-2-yl)isoquinolin-2-ium has a molecular weight of 424.61 g/mol, XLogP of 6.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-4-(5-propan-2-ylpyrimidin-2-yl)isoquinolin-2-ium is sourced from PubChem (CID 166054424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).