9-[2-[3-tert-butyl-5-(1-methylpyridin-1-ium-2-yl)pyrazol-1-yl]ethyl]-8,9-diethyl-8-methylisoquinolino[2,1-c]quinazolin-7-ium

C36H43N5+2 — CID 123286188

About 9-[2-[3-tert-butyl-5-(1-methylpyridin-1-ium-2-yl)pyrazol-1-yl]ethyl]-8,9-diethyl-8-methylisoquinolino[2,1-c]quinazolin-7-ium

9-[2-[3-tert-butyl-5-(1-methylpyridin-1-ium-2-yl)pyrazol-1-yl]ethyl]-8,9-diethyl-8-methylisoquinolino[2,1-c]quinazolin-7-ium (PubChem CID 123286188) has the molecular formula C36H43N5+2 and a molecular weight of 545.78 g/mol. Its IUPAC name is 9-[2-[3-tert-butyl-5-(1-methylpyridin-1-ium-2-yl)pyrazol-1-yl]ethyl]-8,9-diethyl-8-methylisoquinolino[2,1-c]quinazolin-7-ium.

Molecular Properties

• Compound Name: 9-[2-[3-tert-butyl-5-(1-methylpyridin-1-ium-2-yl)pyrazol-1-yl]ethyl]-8,9-diethyl-8-methylisoquinolino[2,1-c]quinazolin-7-ium
• PubChem CID: 123286188
• Molecular Formula: C36H43N5+2
• Molecular Weight: 545.78 g/mol
• Exact Mass: 545.35
• IUPAC Name: 9-[2-[3-tert-butyl-5-(1-methylpyridin-1-ium-2-yl)pyrazol-1-yl]ethyl]-8,9-diethyl-8-methylisoquinolino[2,1-c]quinazolin-7-ium
• SMILES: CCC1(CCn2nc(C(C)(C)C)cc2-c2cccc[n+]2C)c2ccccc2-c2c3ccccc3nc[n+]2C1(C)CC
• InChI: InChI=1S/C36H43N5/c1-8-35(6)36(9-2,21-23-41-31(24-32(38-41)34(3,4)5)30-20-14-15-22-39(30)7)28-18-12-10-16-26(28)33-27-17-11-13-19-29(27)37-25-40(33)35/h10-20,22,24-25H,8-9,21,23H2,1-7H3/q+2
• InChIKey: VROGRNAAHARDJJ-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 38.47 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.78
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[2-[3-tert-butyl-5-(1-methylpyridin-1-ium-2-yl)pyrazol-1-yl]ethyl]-8,9-diethyl-8-methylisoquinolino[2,1-c]quinazolin-7-ium?

The IUPAC name of 9-[2-[3-tert-butyl-5-(1-methylpyridin-1-ium-2-yl)pyrazol-1-yl]ethyl]-8,9-diethyl-8-methylisoquinolino[2,1-c]quinazolin-7-ium (CID 123286188) is 9-[2-[3-tert-butyl-5-(1-methylpyridin-1-ium-2-yl)pyrazol-1-yl]ethyl]-8,9-diethyl-8-methylisoquinolino[2,1-c]quinazolin-7-ium.

What is the SMILES notation for 9-[2-[3-tert-butyl-5-(1-methylpyridin-1-ium-2-yl)pyrazol-1-yl]ethyl]-8,9-diethyl-8-methylisoquinolino[2,1-c]quinazolin-7-ium?

The canonical SMILES for 9-[2-[3-tert-butyl-5-(1-methylpyridin-1-ium-2-yl)pyrazol-1-yl]ethyl]-8,9-diethyl-8-methylisoquinolino[2,1-c]quinazolin-7-ium is CCC1(CCn2nc(C(C)(C)C)cc2-c2cccc[n+]2C)c2ccccc2-c2c3ccccc3nc[n+]2C1(C)CC.

What is the InChIKey of 9-[2-[3-tert-butyl-5-(1-methylpyridin-1-ium-2-yl)pyrazol-1-yl]ethyl]-8,9-diethyl-8-methylisoquinolino[2,1-c]quinazolin-7-ium?

The InChIKey is VROGRNAAHARDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N5/c1-8-35(6)36(9-2,21-23-41-31(24-32(38-41)34(3,4)5)30-20-14-15-22-39(30)7)28-18-12-10-16-26(28)33-27-17-11-13-19-29(27)37-25-40(33)35/h10-20,22,24-25H,8-9,21,23H2,1-7H3/q+2.

What are the key properties of 9-[2-[3-tert-butyl-5-(1-methylpyridin-1-ium-2-yl)pyrazol-1-yl]ethyl]-8,9-diethyl-8-methylisoquinolino[2,1-c]quinazolin-7-ium?

9-[2-[3-tert-butyl-5-(1-methylpyridin-1-ium-2-yl)pyrazol-1-yl]ethyl]-8,9-diethyl-8-methylisoquinolino[2,1-c]quinazolin-7-ium has a molecular weight of 545.78 g/mol, XLogP of 7.05, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-[3-tert-butyl-5-(1-methylpyridin-1-ium-2-yl)pyrazol-1-yl]ethyl]-8,9-diethyl-8-methylisoquinolino[2,1-c]quinazolin-7-ium is sourced from PubChem (CID 123286188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).