2-[6-[[4-(diethylamino)phenyl]diazenyl]-7-methylpyrazolo[3,4-f][1,3]benzothiazol-7-ium-1-yl]ethanol;methyl sulfate

C22H28N6O5S2 — CID 87586692

About 2-[6-[[4-(diethylamino)phenyl]diazenyl]-7-methylpyrazolo[3,4-f][1,3]benzothiazol-7-ium-1-yl]ethanol;methyl sulfate

2-[6-[[4-(diethylamino)phenyl]diazenyl]-7-methylpyrazolo[3,4-f][1,3]benzothiazol-7-ium-1-yl]ethanol;methyl sulfate (PubChem CID 87586692) has the molecular formula C22H28N6O5S2 and a molecular weight of 520.64 g/mol. Its IUPAC name is 2-[6-[[4-(diethylamino)phenyl]diazenyl]-7-methylpyrazolo[3,4-f][1,3]benzothiazol-7-ium-1-yl]ethanol;methyl sulfate.

Molecular Properties

• Compound Name: 2-[6-[[4-(diethylamino)phenyl]diazenyl]-7-methylpyrazolo[3,4-f][1,3]benzothiazol-7-ium-1-yl]ethanol;methyl sulfate
• PubChem CID: 87586692
• Molecular Formula: C22H28N6O5S2
• Molecular Weight: 520.64 g/mol
• Exact Mass: 520.16
• IUPAC Name: 2-[6-[[4-(diethylamino)phenyl]diazenyl]-7-methylpyrazolo[3,4-f][1,3]benzothiazol-7-ium-1-yl]ethanol;methyl sulfate
• SMILES: CCN(CC)c1ccc(/N=N/c2sc3cc4cnn(CCO)c4cc3[n+]2C)cc1.COS(=O)(=O)[O-]
• InChI: InChI=1S/C21H25N6OS.CH4O4S/c1-4-26(5-2)17-8-6-16(7-9-17)23-24-21-25(3)19-13-18-15(12-20(19)29-21)14-22-27(18)10-11-28;1-5-6(2,3)4/h6-9,12-14,28H,4-5,10-11H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1
• InChIKey: AVGYLJDYFKURFS-UHFFFAOYSA-M
• XLogP: 3.42
• TPSA: 136.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.64
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[4-(diethylamino)phenyl]diazenyl]-7-methylpyrazolo[3,4-f][1,3]benzothiazol-7-ium-1-yl]ethanol;methyl sulfate?

The IUPAC name of 2-[6-[[4-(diethylamino)phenyl]diazenyl]-7-methylpyrazolo[3,4-f][1,3]benzothiazol-7-ium-1-yl]ethanol;methyl sulfate (CID 87586692) is 2-[6-[[4-(diethylamino)phenyl]diazenyl]-7-methylpyrazolo[3,4-f][1,3]benzothiazol-7-ium-1-yl]ethanol;methyl sulfate.

What is the SMILES notation for 2-[6-[[4-(diethylamino)phenyl]diazenyl]-7-methylpyrazolo[3,4-f][1,3]benzothiazol-7-ium-1-yl]ethanol;methyl sulfate?

The canonical SMILES for 2-[6-[[4-(diethylamino)phenyl]diazenyl]-7-methylpyrazolo[3,4-f][1,3]benzothiazol-7-ium-1-yl]ethanol;methyl sulfate is CCN(CC)c1ccc(/N=N/c2sc3cc4cnn(CCO)c4cc3[n+]2C)cc1.COS(=O)(=O)[O-].

What is the InChIKey of 2-[6-[[4-(diethylamino)phenyl]diazenyl]-7-methylpyrazolo[3,4-f][1,3]benzothiazol-7-ium-1-yl]ethanol;methyl sulfate?

The InChIKey is AVGYLJDYFKURFS-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H25N6OS.CH4O4S/c1-4-26(5-2)17-8-6-16(7-9-17)23-24-21-25(3)19-13-18-15(12-20(19)29-21)14-22-27(18)10-11-28;1-5-6(2,3)4/h6-9,12-14,28H,4-5,10-11H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1.

What are the key properties of 2-[6-[[4-(diethylamino)phenyl]diazenyl]-7-methylpyrazolo[3,4-f][1,3]benzothiazol-7-ium-1-yl]ethanol;methyl sulfate?

2-[6-[[4-(diethylamino)phenyl]diazenyl]-7-methylpyrazolo[3,4-f][1,3]benzothiazol-7-ium-1-yl]ethanol;methyl sulfate has a molecular weight of 520.64 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[4-(diethylamino)phenyl]diazenyl]-7-methylpyrazolo[3,4-f][1,3]benzothiazol-7-ium-1-yl]ethanol;methyl sulfate is sourced from PubChem (CID 87586692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).