3-[6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-1-methylpyridin-1-ium-2-yl]-2-methylisoquinolin-2-ium

C32H37N4+3 — CID 123653165

About 3-[6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-1-methylpyridin-1-ium-2-yl]-2-methylisoquinolin-2-ium

3-[6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-1-methylpyridin-1-ium-2-yl]-2-methylisoquinolin-2-ium (PubChem CID 123653165) has the molecular formula C32H37N4+3 and a molecular weight of 477.68 g/mol. Its IUPAC name is 3-[6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-1-methylpyridin-1-ium-2-yl]-2-methylisoquinolin-2-ium.

Molecular Properties

• Compound Name: 3-[6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-1-methylpyridin-1-ium-2-yl]-2-methylisoquinolin-2-ium
• PubChem CID: 123653165
• Molecular Formula: C32H37N4+3
• Molecular Weight: 477.68 g/mol
• Exact Mass: 477.30
• IUPAC Name: 3-[6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-1-methylpyridin-1-ium-2-yl]-2-methylisoquinolin-2-ium
• SMILES: CC(C)c1cccc(C(C)C)c1-n1cc[n+](C)c1-c1cccc(-c2cc3ccccc3c[n+]2C)[n+]1C
• InChI: InChI=1S/C32H37N4/c1-22(2)26-14-10-15-27(23(3)4)31(26)36-19-18-33(5)32(36)29-17-11-16-28(35(29)7)30-20-24-12-8-9-13-25(24)21-34(30)6/h8-23H,1-7H3/q+3
• InChIKey: IJMWEIKDOBKBHB-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 16.57 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.68
LogP ≤ 5	5.68
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 3-[6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-1-methylpyridin-1-ium-2-yl]-2-methylisoquinolin-2-ium?

The IUPAC name of 3-[6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-1-methylpyridin-1-ium-2-yl]-2-methylisoquinolin-2-ium (CID 123653165) is 3-[6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-1-methylpyridin-1-ium-2-yl]-2-methylisoquinolin-2-ium.

What is the SMILES notation for 3-[6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-1-methylpyridin-1-ium-2-yl]-2-methylisoquinolin-2-ium?

The canonical SMILES for 3-[6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-1-methylpyridin-1-ium-2-yl]-2-methylisoquinolin-2-ium is CC(C)c1cccc(C(C)C)c1-n1cc[n+](C)c1-c1cccc(-c2cc3ccccc3c[n+]2C)[n+]1C.

What is the InChIKey of 3-[6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-1-methylpyridin-1-ium-2-yl]-2-methylisoquinolin-2-ium?

The InChIKey is IJMWEIKDOBKBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N4/c1-22(2)26-14-10-15-27(23(3)4)31(26)36-19-18-33(5)32(36)29-17-11-16-28(35(29)7)30-20-24-12-8-9-13-25(24)21-34(30)6/h8-23H,1-7H3/q+3.

What are the key properties of 3-[6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-1-methylpyridin-1-ium-2-yl]-2-methylisoquinolin-2-ium?

3-[6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-1-methylpyridin-1-ium-2-yl]-2-methylisoquinolin-2-ium has a molecular weight of 477.68 g/mol, XLogP of 5.68, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-1-methylpyridin-1-ium-2-yl]-2-methylisoquinolin-2-ium is sourced from PubChem (CID 123653165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).