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

C39H49N5+2 — CID 123625815

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

3-butyl-8-[2-[3-tert-butyl-5-(1-methylpyridin-1-ium-2-yl)pyrazol-1-yl]ethyl]-9,9-diethyl-8H-isoquinolino[2,1-c]quinazolin-7-ium (PubChem CID 123625815) has the molecular formula C39H49N5+2 and a molecular weight of 587.86 g/mol. Its IUPAC name is 3-butyl-8-[2-[3-tert-butyl-5-(1-methylpyridin-1-ium-2-yl)pyrazol-1-yl]ethyl]-9,9-diethyl-8H-isoquinolino[2,1-c]quinazolin-7-ium.

Molecular Properties

• Compound Name: 3-butyl-8-[2-[3-tert-butyl-5-(1-methylpyridin-1-ium-2-yl)pyrazol-1-yl]ethyl]-9,9-diethyl-8H-isoquinolino[2,1-c]quinazolin-7-ium
• PubChem CID: 123625815
• Molecular Formula: C39H49N5+2
• Molecular Weight: 587.86 g/mol
• Exact Mass: 587.40
• IUPAC Name: 3-butyl-8-[2-[3-tert-butyl-5-(1-methylpyridin-1-ium-2-yl)pyrazol-1-yl]ethyl]-9,9-diethyl-8H-isoquinolino[2,1-c]quinazolin-7-ium
• SMILES: CCCCc1ccc2c3[n+](cnc2c1)C(CCn1nc(C(C)(C)C)cc1-c1cccc[n+]1C)C(CC)(CC)c1ccccc1-3
• InChI: InChI=1S/C39H49N5/c1-8-11-16-28-20-21-30-32(25-28)40-27-43-36(39(9-2,10-3)31-18-13-12-17-29(31)37(30)43)22-24-44-34(26-35(41-44)38(4,5)6)33-19-14-15-23-42(33)7/h12-15,17-21,23,25-27,36H,8-11,16,22,24H2,1-7H3/q+2
• InChIKey: JSJKXOVCIFGCEC-UHFFFAOYSA-N
• XLogP: 8.22
• TPSA: 38.47 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.86
LogP ≤ 5	8.22
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 3-butyl-8-[2-[3-tert-butyl-5-(1-methylpyridin-1-ium-2-yl)pyrazol-1-yl]ethyl]-9,9-diethyl-8H-isoquinolino[2,1-c]quinazolin-7-ium?

The IUPAC name of 3-butyl-8-[2-[3-tert-butyl-5-(1-methylpyridin-1-ium-2-yl)pyrazol-1-yl]ethyl]-9,9-diethyl-8H-isoquinolino[2,1-c]quinazolin-7-ium (CID 123625815) is 3-butyl-8-[2-[3-tert-butyl-5-(1-methylpyridin-1-ium-2-yl)pyrazol-1-yl]ethyl]-9,9-diethyl-8H-isoquinolino[2,1-c]quinazolin-7-ium.

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

The canonical SMILES for 3-butyl-8-[2-[3-tert-butyl-5-(1-methylpyridin-1-ium-2-yl)pyrazol-1-yl]ethyl]-9,9-diethyl-8H-isoquinolino[2,1-c]quinazolin-7-ium is CCCCc1ccc2c3[n+](cnc2c1)C(CCn1nc(C(C)(C)C)cc1-c1cccc[n+]1C)C(CC)(CC)c1ccccc1-3.

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

The InChIKey is JSJKXOVCIFGCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49N5/c1-8-11-16-28-20-21-30-32(25-28)40-27-43-36(39(9-2,10-3)31-18-13-12-17-29(31)37(30)43)22-24-44-34(26-35(41-44)38(4,5)6)33-19-14-15-23-42(33)7/h12-15,17-21,23,25-27,36H,8-11,16,22,24H2,1-7H3/q+2.

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

3-butyl-8-[2-[3-tert-butyl-5-(1-methylpyridin-1-ium-2-yl)pyrazol-1-yl]ethyl]-9,9-diethyl-8H-isoquinolino[2,1-c]quinazolin-7-ium has a molecular weight of 587.86 g/mol, XLogP of 8.22, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butyl-8-[2-[3-tert-butyl-5-(1-methylpyridin-1-ium-2-yl)pyrazol-1-yl]ethyl]-9,9-diethyl-8H-isoquinolino[2,1-c]quinazolin-7-ium is sourced from PubChem (CID 123625815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).