2-methyl-3-[2-methyl-3-[2-[1-methyl-6-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium-2-yl]propan-2-yl]phenyl]isoquinolin-2-ium

C32H34N3+3 — CID 123315659

About 2-methyl-3-[2-methyl-3-[2-[1-methyl-6-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium-2-yl]propan-2-yl]phenyl]isoquinolin-2-ium

2-methyl-3-[2-methyl-3-[2-[1-methyl-6-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium-2-yl]propan-2-yl]phenyl]isoquinolin-2-ium (PubChem CID 123315659) has the molecular formula C32H34N3+3 and a molecular weight of 460.65 g/mol. Its IUPAC name is 2-methyl-3-[2-methyl-3-[2-[1-methyl-6-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium-2-yl]propan-2-yl]phenyl]isoquinolin-2-ium.

Molecular Properties

• Compound Name: 2-methyl-3-[2-methyl-3-[2-[1-methyl-6-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium-2-yl]propan-2-yl]phenyl]isoquinolin-2-ium
• PubChem CID: 123315659
• Molecular Formula: C32H34N3+3
• Molecular Weight: 460.65 g/mol
• Exact Mass: 460.27
• IUPAC Name: 2-methyl-3-[2-methyl-3-[2-[1-methyl-6-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium-2-yl]propan-2-yl]phenyl]isoquinolin-2-ium
• SMILES: Cc1c(-c2cc3ccccc3c[n+]2C)cccc1C(C)(C)c1cccc(-c2cccc[n+]2C)[n+]1C
• InChI: InChI=1S/C32H34N3/c1-23-26(30-21-24-13-7-8-14-25(24)22-34(30)5)15-11-16-27(23)32(2,3)31-19-12-18-29(35(31)6)28-17-9-10-20-33(28)4/h7-22H,1-6H3/q+3
• InChIKey: BMBVNEMOTXXUHI-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 11.64 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.65
LogP ≤ 5	5.28
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 2-methyl-3-[2-methyl-3-[2-[1-methyl-6-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium-2-yl]propan-2-yl]phenyl]isoquinolin-2-ium?

The IUPAC name of 2-methyl-3-[2-methyl-3-[2-[1-methyl-6-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium-2-yl]propan-2-yl]phenyl]isoquinolin-2-ium (CID 123315659) is 2-methyl-3-[2-methyl-3-[2-[1-methyl-6-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium-2-yl]propan-2-yl]phenyl]isoquinolin-2-ium.

What is the SMILES notation for 2-methyl-3-[2-methyl-3-[2-[1-methyl-6-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium-2-yl]propan-2-yl]phenyl]isoquinolin-2-ium?

The canonical SMILES for 2-methyl-3-[2-methyl-3-[2-[1-methyl-6-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium-2-yl]propan-2-yl]phenyl]isoquinolin-2-ium is Cc1c(-c2cc3ccccc3c[n+]2C)cccc1C(C)(C)c1cccc(-c2cccc[n+]2C)[n+]1C.

What is the InChIKey of 2-methyl-3-[2-methyl-3-[2-[1-methyl-6-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium-2-yl]propan-2-yl]phenyl]isoquinolin-2-ium?

The InChIKey is BMBVNEMOTXXUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N3/c1-23-26(30-21-24-13-7-8-14-25(24)22-34(30)5)15-11-16-27(23)32(2,3)31-19-12-18-29(35(31)6)28-17-9-10-20-33(28)4/h7-22H,1-6H3/q+3.

What are the key properties of 2-methyl-3-[2-methyl-3-[2-[1-methyl-6-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium-2-yl]propan-2-yl]phenyl]isoquinolin-2-ium?

2-methyl-3-[2-methyl-3-[2-[1-methyl-6-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium-2-yl]propan-2-yl]phenyl]isoquinolin-2-ium has a molecular weight of 460.65 g/mol, XLogP of 5.28, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-3-[2-methyl-3-[2-[1-methyl-6-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium-2-yl]propan-2-yl]phenyl]isoquinolin-2-ium is sourced from PubChem (CID 123315659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).