1-(5-tert-butyl-2,3-dimethylphenyl)-4-deuterio-2,3-dimethyl-6-pyridin-3-ylisoquinolin-2-ium

C28H31N2+ — CID 158666797

About 1-(5-tert-butyl-2,3-dimethylphenyl)-4-deuterio-2,3-dimethyl-6-pyridin-3-ylisoquinolin-2-ium

1-(5-tert-butyl-2,3-dimethylphenyl)-4-deuterio-2,3-dimethyl-6-pyridin-3-ylisoquinolin-2-ium (PubChem CID 158666797) has the molecular formula C28H31N2+ and a molecular weight of 396.58 g/mol. Its IUPAC name is 1-(5-tert-butyl-2,3-dimethylphenyl)-4-deuterio-2,3-dimethyl-6-pyridin-3-ylisoquinolin-2-ium.

Molecular Properties

• Compound Name: 1-(5-tert-butyl-2,3-dimethylphenyl)-4-deuterio-2,3-dimethyl-6-pyridin-3-ylisoquinolin-2-ium
• PubChem CID: 158666797
• Molecular Formula: C28H31N2+
• Molecular Weight: 396.58 g/mol
• Exact Mass: 396.25
• IUPAC Name: 1-(5-tert-butyl-2,3-dimethylphenyl)-4-deuterio-2,3-dimethyl-6-pyridin-3-ylisoquinolin-2-ium
• SMILES: [2H]c1c(C)[n+](C)c(-c2cc(C(C)(C)C)cc(C)c2C)c2ccc(-c3cccnc3)cc12
• InChI: InChI=1S/C28H31N2/c1-18-13-24(28(4,5)6)16-26(20(18)3)27-25-11-10-21(22-9-8-12-29-17-22)15-23(25)14-19(2)30(27)7/h8-17H,1-7H3/q+1/i14D
• InChIKey: CTKUTLUYPLLAQW-FCFVPJCTSA-N
• XLogP: 6.62
• TPSA: 16.77 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.58
LogP ≤ 5	6.62
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 1-(5-tert-butyl-2,3-dimethylphenyl)-4-deuterio-2,3-dimethyl-6-pyridin-3-ylisoquinolin-2-ium?

The IUPAC name of 1-(5-tert-butyl-2,3-dimethylphenyl)-4-deuterio-2,3-dimethyl-6-pyridin-3-ylisoquinolin-2-ium (CID 158666797) is 1-(5-tert-butyl-2,3-dimethylphenyl)-4-deuterio-2,3-dimethyl-6-pyridin-3-ylisoquinolin-2-ium.

What is the SMILES notation for 1-(5-tert-butyl-2,3-dimethylphenyl)-4-deuterio-2,3-dimethyl-6-pyridin-3-ylisoquinolin-2-ium?

The canonical SMILES for 1-(5-tert-butyl-2,3-dimethylphenyl)-4-deuterio-2,3-dimethyl-6-pyridin-3-ylisoquinolin-2-ium is [2H]c1c(C)[n+](C)c(-c2cc(C(C)(C)C)cc(C)c2C)c2ccc(-c3cccnc3)cc12.

What is the InChIKey of 1-(5-tert-butyl-2,3-dimethylphenyl)-4-deuterio-2,3-dimethyl-6-pyridin-3-ylisoquinolin-2-ium?

The InChIKey is CTKUTLUYPLLAQW-FCFVPJCTSA-N. The full InChI is InChI=1S/C28H31N2/c1-18-13-24(28(4,5)6)16-26(20(18)3)27-25-11-10-21(22-9-8-12-29-17-22)15-23(25)14-19(2)30(27)7/h8-17H,1-7H3/q+1/i14D.

What are the key properties of 1-(5-tert-butyl-2,3-dimethylphenyl)-4-deuterio-2,3-dimethyl-6-pyridin-3-ylisoquinolin-2-ium?

1-(5-tert-butyl-2,3-dimethylphenyl)-4-deuterio-2,3-dimethyl-6-pyridin-3-ylisoquinolin-2-ium has a molecular weight of 396.58 g/mol, XLogP of 6.62, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-tert-butyl-2,3-dimethylphenyl)-4-deuterio-2,3-dimethyl-6-pyridin-3-ylisoquinolin-2-ium is sourced from PubChem (CID 158666797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).