2-[[4-amino-2-methyl-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]benzo[g][1,3]benzothiazole-4,8-disulfonic acid

C21H20N4O9S5 — CID 58163341

About 2-[[4-amino-2-methyl-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]benzo[g][1,3]benzothiazole-4,8-disulfonic acid

2-[[4-amino-2-methyl-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]benzo[g][1,3]benzothiazole-4,8-disulfonic acid (PubChem CID 58163341) has the molecular formula C21H20N4O9S5 and a molecular weight of 632.75 g/mol. Its IUPAC name is 2-[[4-amino-2-methyl-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]benzo[g][1,3]benzothiazole-4,8-disulfonic acid.

Molecular Properties

• Compound Name: 2-[[4-amino-2-methyl-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]benzo[g][1,3]benzothiazole-4,8-disulfonic acid
• PubChem CID: 58163341
• Molecular Formula: C21H20N4O9S5
• Molecular Weight: 632.75 g/mol
• Exact Mass: 631.98
• IUPAC Name: 2-[[4-amino-2-methyl-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]benzo[g][1,3]benzothiazole-4,8-disulfonic acid
• SMILES: Cc1cc(N)c(SCCCS(=O)(=O)O)cc1/N=N/c1nc2c(S(=O)(=O)O)cc3ccc(S(=O)(=O)O)cc3c2s1
• InChI: InChI=1S/C21H20N4O9S5/c1-11-7-15(22)17(35-5-2-6-37(26,27)28)10-16(11)24-25-21-23-19-18(39(32,33)34)8-12-3-4-13(38(29,30)31)9-14(12)20(19)36-21/h3-4,7-10H,2,5-6,22H2,1H3,(H,26,27,28)(H,29,30,31)(H,32,33,34)/b25-24+
• InChIKey: VBAUNUFGCXWNMC-OCOZRVBESA-N
• XLogP: 4.62
• TPSA: 226.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.75
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-2-methyl-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]benzo[g][1,3]benzothiazole-4,8-disulfonic acid?

The IUPAC name of 2-[[4-amino-2-methyl-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]benzo[g][1,3]benzothiazole-4,8-disulfonic acid (CID 58163341) is 2-[[4-amino-2-methyl-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]benzo[g][1,3]benzothiazole-4,8-disulfonic acid.

What is the SMILES notation for 2-[[4-amino-2-methyl-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]benzo[g][1,3]benzothiazole-4,8-disulfonic acid?

The canonical SMILES for 2-[[4-amino-2-methyl-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]benzo[g][1,3]benzothiazole-4,8-disulfonic acid is Cc1cc(N)c(SCCCS(=O)(=O)O)cc1/N=N/c1nc2c(S(=O)(=O)O)cc3ccc(S(=O)(=O)O)cc3c2s1.

What is the InChIKey of 2-[[4-amino-2-methyl-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]benzo[g][1,3]benzothiazole-4,8-disulfonic acid?

The InChIKey is VBAUNUFGCXWNMC-OCOZRVBESA-N. The full InChI is InChI=1S/C21H20N4O9S5/c1-11-7-15(22)17(35-5-2-6-37(26,27)28)10-16(11)24-25-21-23-19-18(39(32,33)34)8-12-3-4-13(38(29,30)31)9-14(12)20(19)36-21/h3-4,7-10H,2,5-6,22H2,1H3,(H,26,27,28)(H,29,30,31)(H,32,33,34)/b25-24+.

What are the key properties of 2-[[4-amino-2-methyl-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]benzo[g][1,3]benzothiazole-4,8-disulfonic acid?

2-[[4-amino-2-methyl-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]benzo[g][1,3]benzothiazole-4,8-disulfonic acid has a molecular weight of 632.75 g/mol, XLogP of 4.62, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-2-methyl-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]benzo[g][1,3]benzothiazole-4,8-disulfonic acid is sourced from PubChem (CID 58163341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).