2-(3,5-dimethylphenyl)-4-ethyl-1,4,5,5,9-pentamethylpyrazolo[1,5-a]quinolin-1-ium

C26H33N2+ — CID 157063109

About 2-(3,5-dimethylphenyl)-4-ethyl-1,4,5,5,9-pentamethylpyrazolo[1,5-a]quinolin-1-ium

2-(3,5-dimethylphenyl)-4-ethyl-1,4,5,5,9-pentamethylpyrazolo[1,5-a]quinolin-1-ium (PubChem CID 157063109) has the molecular formula C26H33N2+ and a molecular weight of 373.56 g/mol. Its IUPAC name is 2-(3,5-dimethylphenyl)-4-ethyl-1,4,5,5,9-pentamethylpyrazolo[1,5-a]quinolin-1-ium.

Molecular Properties

• Compound Name: 2-(3,5-dimethylphenyl)-4-ethyl-1,4,5,5,9-pentamethylpyrazolo[1,5-a]quinolin-1-ium
• PubChem CID: 157063109
• Molecular Formula: C26H33N2+
• Molecular Weight: 373.56 g/mol
• Exact Mass: 373.26
• IUPAC Name: 2-(3,5-dimethylphenyl)-4-ethyl-1,4,5,5,9-pentamethylpyrazolo[1,5-a]quinolin-1-ium
• SMILES: CCC1(C)c2cc(-c3cc(C)cc(C)c3)[n+](C)n2-c2c(C)cccc2C1(C)C
• InChI: InChI=1S/C26H33N2/c1-9-26(7)23-16-22(20-14-17(2)13-18(3)15-20)27(8)28(23)24-19(4)11-10-12-21(24)25(26,5)6/h10-16H,9H2,1-8H3/q+1
• InChIKey: SLDMOKHELFBCJX-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 8.81 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	373.56
LogP ≤ 5	5.85
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 2-(3,5-dimethylphenyl)-4-ethyl-1,4,5,5,9-pentamethylpyrazolo[1,5-a]quinolin-1-ium?

The IUPAC name of 2-(3,5-dimethylphenyl)-4-ethyl-1,4,5,5,9-pentamethylpyrazolo[1,5-a]quinolin-1-ium (CID 157063109) is 2-(3,5-dimethylphenyl)-4-ethyl-1,4,5,5,9-pentamethylpyrazolo[1,5-a]quinolin-1-ium.

What is the SMILES notation for 2-(3,5-dimethylphenyl)-4-ethyl-1,4,5,5,9-pentamethylpyrazolo[1,5-a]quinolin-1-ium?

The canonical SMILES for 2-(3,5-dimethylphenyl)-4-ethyl-1,4,5,5,9-pentamethylpyrazolo[1,5-a]quinolin-1-ium is CCC1(C)c2cc(-c3cc(C)cc(C)c3)[n+](C)n2-c2c(C)cccc2C1(C)C.

What is the InChIKey of 2-(3,5-dimethylphenyl)-4-ethyl-1,4,5,5,9-pentamethylpyrazolo[1,5-a]quinolin-1-ium?

The InChIKey is SLDMOKHELFBCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N2/c1-9-26(7)23-16-22(20-14-17(2)13-18(3)15-20)27(8)28(23)24-19(4)11-10-12-21(24)25(26,5)6/h10-16H,9H2,1-8H3/q+1.

What are the key properties of 2-(3,5-dimethylphenyl)-4-ethyl-1,4,5,5,9-pentamethylpyrazolo[1,5-a]quinolin-1-ium?

2-(3,5-dimethylphenyl)-4-ethyl-1,4,5,5,9-pentamethylpyrazolo[1,5-a]quinolin-1-ium has a molecular weight of 373.56 g/mol, XLogP of 5.85, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,5-dimethylphenyl)-4-ethyl-1,4,5,5,9-pentamethylpyrazolo[1,5-a]quinolin-1-ium is sourced from PubChem (CID 157063109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).