1-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-6-[2,4,6-tri(propan-2-yl)phenyl]isoquinolin-2-ium

C37H48N+ — CID 166054842

About 1-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-6-[2,4,6-tri(propan-2-yl)phenyl]isoquinolin-2-ium

1-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-6-[2,4,6-tri(propan-2-yl)phenyl]isoquinolin-2-ium (PubChem CID 166054842) has the molecular formula C37H48N+ and a molecular weight of 506.80 g/mol. Its IUPAC name is 1-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-6-[2,4,6-tri(propan-2-yl)phenyl]isoquinolin-2-ium.

Molecular Properties

• Compound Name: 1-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-6-[2,4,6-tri(propan-2-yl)phenyl]isoquinolin-2-ium
• PubChem CID: 166054842
• Molecular Formula: C37H48N+
• Molecular Weight: 506.80 g/mol
• Exact Mass: 506.38
• IUPAC Name: 1-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-6-[2,4,6-tri(propan-2-yl)phenyl]isoquinolin-2-ium
• SMILES: Cc1cc(C(C)(C)C)cc(-c2c3ccc(-c4c(C(C)C)cc(C(C)C)cc4C(C)C)cc3cc[n+]2C)c1C
• InChI: InChI=1S/C37H48N/c1-22(2)29-19-32(23(3)4)35(33(20-29)24(5)6)28-13-14-31-27(18-28)15-16-38(12)36(31)34-21-30(37(9,10)11)17-25(7)26(34)8/h13-24H,1-12H3/q+1
• InChIKey: NWUYJVSWQYIQKT-UHFFFAOYSA-N
• XLogP: 10.28
• TPSA: 3.88 Ų
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.80
LogP ≤ 5	10.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-6-[2,4,6-tri(propan-2-yl)phenyl]isoquinolin-2-ium?

The IUPAC name of 1-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-6-[2,4,6-tri(propan-2-yl)phenyl]isoquinolin-2-ium (CID 166054842) is 1-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-6-[2,4,6-tri(propan-2-yl)phenyl]isoquinolin-2-ium.

What is the SMILES notation for 1-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-6-[2,4,6-tri(propan-2-yl)phenyl]isoquinolin-2-ium?

The canonical SMILES for 1-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-6-[2,4,6-tri(propan-2-yl)phenyl]isoquinolin-2-ium is Cc1cc(C(C)(C)C)cc(-c2c3ccc(-c4c(C(C)C)cc(C(C)C)cc4C(C)C)cc3cc[n+]2C)c1C.

What is the InChIKey of 1-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-6-[2,4,6-tri(propan-2-yl)phenyl]isoquinolin-2-ium?

The InChIKey is NWUYJVSWQYIQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48N/c1-22(2)29-19-32(23(3)4)35(33(20-29)24(5)6)28-13-14-31-27(18-28)15-16-38(12)36(31)34-21-30(37(9,10)11)17-25(7)26(34)8/h13-24H,1-12H3/q+1.

What are the key properties of 1-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-6-[2,4,6-tri(propan-2-yl)phenyl]isoquinolin-2-ium?

1-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-6-[2,4,6-tri(propan-2-yl)phenyl]isoquinolin-2-ium has a molecular weight of 506.80 g/mol, XLogP of 10.28, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-6-[2,4,6-tri(propan-2-yl)phenyl]isoquinolin-2-ium is sourced from PubChem (CID 166054842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).