bis([4-(5-bromo-3-pyridinyl)-6-cyclopentyl-1-ethylpyrazolo[3,4-b]pyridin-5-yl]methyl-triethylazanium);sulfate

C50H70Br2N10O4S — CID 86602414

About bis([4-(5-bromo-3-pyridinyl)-6-cyclopentyl-1-ethylpyrazolo[3,4-b]pyridin-5-yl]methyl-triethylazanium);sulfate

bis([4-(5-bromo-3-pyridinyl)-6-cyclopentyl-1-ethylpyrazolo[3,4-b]pyridin-5-yl]methyl-triethylazanium);sulfate (PubChem CID 86602414) has the molecular formula C50H70Br2N10O4S and a molecular weight of 1067.05 g/mol. Its IUPAC name is bis([4-(5-bromo-3-pyridinyl)-6-cyclopentyl-1-ethylpyrazolo[3,4-b]pyridin-5-yl]methyl-triethylazanium);sulfate.

Molecular Properties

• Compound Name: bis([4-(5-bromo-3-pyridinyl)-6-cyclopentyl-1-ethylpyrazolo[3,4-b]pyridin-5-yl]methyl-triethylazanium);sulfate
• PubChem CID: 86602414
• Molecular Formula: C50H70Br2N10O4S
• Molecular Weight: 1067.05 g/mol
• Exact Mass: 1064.37
• IUPAC Name: bis([4-(5-bromo-3-pyridinyl)-6-cyclopentyl-1-ethylpyrazolo[3,4-b]pyridin-5-yl]methyl-triethylazanium);sulfate
• SMILES: CCn1ncc2c(-c3cncc(Br)c3)c(C[N+](CC)(CC)CC)c(C3CCCC3)nc21.CCn1ncc2c(-c3cncc(Br)c3)c(C[N+](CC)(CC)CC)c(C3CCCC3)nc21.O=S(=O)([O-])[O-]
• InChI: InChI=1S/2C25H35BrN5.H2O4S/c2*1-5-30-25-21(16-28-30)23(19-13-20(26)15-27-14-19)22(17-31(6-2,7-3)8-4)24(29-25)18-11-9-10-12-18;1-5(2,3)4/h2*13-16,18H,5-12,17H2,1-4H3;(H2,1,2,3,4)/q2*+1;/p-2
• InChIKey: GVCUTPAJVWGXLW-UHFFFAOYSA-L
• XLogP: 11.28
• TPSA: 167.46 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1067.05
LogP ≤ 5	11.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis([4-(5-bromo-3-pyridinyl)-6-cyclopentyl-1-ethylpyrazolo[3,4-b]pyridin-5-yl]methyl-triethylazanium);sulfate?

The IUPAC name of bis([4-(5-bromo-3-pyridinyl)-6-cyclopentyl-1-ethylpyrazolo[3,4-b]pyridin-5-yl]methyl-triethylazanium);sulfate (CID 86602414) is bis([4-(5-bromo-3-pyridinyl)-6-cyclopentyl-1-ethylpyrazolo[3,4-b]pyridin-5-yl]methyl-triethylazanium);sulfate.

What is the SMILES notation for bis([4-(5-bromo-3-pyridinyl)-6-cyclopentyl-1-ethylpyrazolo[3,4-b]pyridin-5-yl]methyl-triethylazanium);sulfate?

The canonical SMILES for bis([4-(5-bromo-3-pyridinyl)-6-cyclopentyl-1-ethylpyrazolo[3,4-b]pyridin-5-yl]methyl-triethylazanium);sulfate is CCn1ncc2c(-c3cncc(Br)c3)c(C[N+](CC)(CC)CC)c(C3CCCC3)nc21.CCn1ncc2c(-c3cncc(Br)c3)c(C[N+](CC)(CC)CC)c(C3CCCC3)nc21.O=S(=O)([O-])[O-].

What is the InChIKey of bis([4-(5-bromo-3-pyridinyl)-6-cyclopentyl-1-ethylpyrazolo[3,4-b]pyridin-5-yl]methyl-triethylazanium);sulfate?

The InChIKey is GVCUTPAJVWGXLW-UHFFFAOYSA-L. The full InChI is InChI=1S/2C25H35BrN5.H2O4S/c2*1-5-30-25-21(16-28-30)23(19-13-20(26)15-27-14-19)22(17-31(6-2,7-3)8-4)24(29-25)18-11-9-10-12-18;1-5(2,3)4/h2*13-16,18H,5-12,17H2,1-4H3;(H2,1,2,3,4)/q2*+1;/p-2.

What are the key properties of bis([4-(5-bromo-3-pyridinyl)-6-cyclopentyl-1-ethylpyrazolo[3,4-b]pyridin-5-yl]methyl-triethylazanium);sulfate?

bis([4-(5-bromo-3-pyridinyl)-6-cyclopentyl-1-ethylpyrazolo[3,4-b]pyridin-5-yl]methyl-triethylazanium);sulfate has a molecular weight of 1067.05 g/mol, XLogP of 11.28, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis([4-(5-bromo-3-pyridinyl)-6-cyclopentyl-1-ethylpyrazolo[3,4-b]pyridin-5-yl]methyl-triethylazanium);sulfate is sourced from PubChem (CID 86602414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).