2-[(4-amino-2-methylphenyl)diazenyl]-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]benzenesulfonic acid;2-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-methylphenyl]diazenyl]-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]benzenesulfonic acid

C41H33Cl2N13O12S4 — CID 160589916

About 2-[(4-amino-2-methylphenyl)diazenyl]-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]benzenesulfonic acid;2-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-methylphenyl]diazenyl]-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]benzenesulfonic acid

2-[(4-amino-2-methylphenyl)diazenyl]-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]benzenesulfonic acid;2-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-methylphenyl]diazenyl]-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]benzenesulfonic acid (PubChem CID 160589916) has the molecular formula C41H33Cl2N13O12S4 and a molecular weight of 1098.97 g/mol. Its IUPAC name is 2-[(4-amino-2-methylphenyl)diazenyl]-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]benzenesulfonic acid;2-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-methylphenyl]diazenyl]-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[(4-amino-2-methylphenyl)diazenyl]-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]benzenesulfonic acid;2-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-methylphenyl]diazenyl]-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]benzenesulfonic acid
• PubChem CID: 160589916
• Molecular Formula: C41H33Cl2N13O12S4
• Molecular Weight: 1098.97 g/mol
• Exact Mass: 1097.06
• IUPAC Name: 2-[(4-amino-2-methylphenyl)diazenyl]-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]benzenesulfonic acid;2-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-methylphenyl]diazenyl]-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]benzenesulfonic acid
• SMILES: Cc1cc(N)ccc1/N=N/c1ccc(/N=N/c2ccc(SOOO)cc2)cc1S(=O)(=O)O.Cc1cc(Nc2nc(Cl)nc(Cl)n2)ccc1/N=N/c1ccc(/N=N/c2ccc(SOOO)cc2)cc1S(=O)(=O)O
• InChI: InChI=1S/C22H16Cl2N8O6S2.C19H17N5O6S2/c1-12-10-14(25-22-27-20(23)26-21(24)28-22)4-8-17(12)31-32-18-9-5-15(11-19(18)40(34,35)36)30-29-13-2-6-16(7-3-13)39-38-37-33;1-12-10-13(20)2-8-17(12)23-24-18-9-5-15(11-19(18)32(26,27)28)22-21-14-3-6-16(7-4-14)31-30-29-25/h2-11,33H,1H3,(H,34,35,36)(H,25,26,27,28);2-11,25H,20H2,1H3,(H,26,27,28)/b30-29+,32-31+;22-21+,24-23+
• InChIKey: RCWLPYVXGISXHJ-LEGVROEHSA-N
• XLogP: 13.82
• TPSA: 361.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 18
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1098.97
LogP ≤ 5	13.82
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-2-methylphenyl)diazenyl]-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]benzenesulfonic acid;2-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-methylphenyl]diazenyl]-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]benzenesulfonic acid?

The IUPAC name of 2-[(4-amino-2-methylphenyl)diazenyl]-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]benzenesulfonic acid;2-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-methylphenyl]diazenyl]-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]benzenesulfonic acid (CID 160589916) is 2-[(4-amino-2-methylphenyl)diazenyl]-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]benzenesulfonic acid;2-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-methylphenyl]diazenyl]-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]benzenesulfonic acid.

What is the SMILES notation for 2-[(4-amino-2-methylphenyl)diazenyl]-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]benzenesulfonic acid;2-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-methylphenyl]diazenyl]-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]benzenesulfonic acid?

The canonical SMILES for 2-[(4-amino-2-methylphenyl)diazenyl]-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]benzenesulfonic acid;2-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-methylphenyl]diazenyl]-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]benzenesulfonic acid is Cc1cc(N)ccc1/N=N/c1ccc(/N=N/c2ccc(SOOO)cc2)cc1S(=O)(=O)O.Cc1cc(Nc2nc(Cl)nc(Cl)n2)ccc1/N=N/c1ccc(/N=N/c2ccc(SOOO)cc2)cc1S(=O)(=O)O.

What is the InChIKey of 2-[(4-amino-2-methylphenyl)diazenyl]-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]benzenesulfonic acid;2-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-methylphenyl]diazenyl]-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]benzenesulfonic acid?

The InChIKey is RCWLPYVXGISXHJ-LEGVROEHSA-N. The full InChI is InChI=1S/C22H16Cl2N8O6S2.C19H17N5O6S2/c1-12-10-14(25-22-27-20(23)26-21(24)28-22)4-8-17(12)31-32-18-9-5-15(11-19(18)40(34,35)36)30-29-13-2-6-16(7-3-13)39-38-37-33;1-12-10-13(20)2-8-17(12)23-24-18-9-5-15(11-19(18)32(26,27)28)22-21-14-3-6-16(7-4-14)31-30-29-25/h2-11,33H,1H3,(H,34,35,36)(H,25,26,27,28);2-11,25H,20H2,1H3,(H,26,27,28)/b30-29+,32-31+;22-21+,24-23+.

What are the key properties of 2-[(4-amino-2-methylphenyl)diazenyl]-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]benzenesulfonic acid;2-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-methylphenyl]diazenyl]-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]benzenesulfonic acid?

2-[(4-amino-2-methylphenyl)diazenyl]-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]benzenesulfonic acid;2-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-methylphenyl]diazenyl]-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]benzenesulfonic acid has a molecular weight of 1098.97 g/mol, XLogP of 13.82, 18 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-amino-2-methylphenyl)diazenyl]-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]benzenesulfonic acid;2-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-methylphenyl]diazenyl]-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]benzenesulfonic acid is sourced from PubChem (CID 160589916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).