5-amino-3-[[5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-(trioxidanylsulfanyl)phenyl]diazenyl]-4-hydroxy-6-[(5-sulfinooxy-2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid

C25H17Cl2N9O16S5 — CID 135988249

About 5-amino-3-[[5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-(trioxidanylsulfanyl)phenyl]diazenyl]-4-hydroxy-6-[(5-sulfinooxy-2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid

5-amino-3-[[5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-(trioxidanylsulfanyl)phenyl]diazenyl]-4-hydroxy-6-[(5-sulfinooxy-2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid (PubChem CID 135988249) has the molecular formula C25H17Cl2N9O16S5 and a molecular weight of 930.70 g/mol. Its IUPAC name is 5-amino-3-[[5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-(trioxidanylsulfanyl)phenyl]diazenyl]-4-hydroxy-6-[(5-sulfinooxy-2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 5-amino-3-[[5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-(trioxidanylsulfanyl)phenyl]diazenyl]-4-hydroxy-6-[(5-sulfinooxy-2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
• PubChem CID: 135988249
• Molecular Formula: C25H17Cl2N9O16S5
• Molecular Weight: 930.70 g/mol
• Exact Mass: 928.88
• IUPAC Name: 5-amino-3-[[5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-(trioxidanylsulfanyl)phenyl]diazenyl]-4-hydroxy-6-[(5-sulfinooxy-2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
• SMILES: Nc1c(/N=N/c2cc(OS(=O)O)ccc2S(=O)(=O)O)c(SOOO)cc2cc(S(=O)(=O)O)c(/N=N/c3cc(Nc4nc(Cl)nc(Cl)n4)ccc3SOOO)c(O)c12
• InChI: InChI=1S/C25H17Cl2N9O16S5/c26-23-30-24(27)32-25(31-23)29-10-1-3-14(53-51-49-38)12(7-10)33-36-21-17(57(45,46)47)6-9-5-15(54-52-50-39)20(19(28)18(9)22(21)37)35-34-13-8-11(48-55(40)41)2-4-16(13)56(42,43)44/h1-8,37-39H,28H2,(H,40,41)(H,42,43,44)(H,45,46,47)(H,29,30,31,32)/b35-34+,36-33+
• InChIKey: PYDVTELWHGPVML-SJMAOBPSSA-N
• XLogP: 7.06
• TPSA: 379.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	930.70
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

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 5-amino-3-[[5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-(trioxidanylsulfanyl)phenyl]diazenyl]-4-hydroxy-6-[(5-sulfinooxy-2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?

The IUPAC name of 5-amino-3-[[5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-(trioxidanylsulfanyl)phenyl]diazenyl]-4-hydroxy-6-[(5-sulfinooxy-2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid (CID 135988249) is 5-amino-3-[[5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-(trioxidanylsulfanyl)phenyl]diazenyl]-4-hydroxy-6-[(5-sulfinooxy-2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid.

What is the SMILES notation for 5-amino-3-[[5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-(trioxidanylsulfanyl)phenyl]diazenyl]-4-hydroxy-6-[(5-sulfinooxy-2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?

The canonical SMILES for 5-amino-3-[[5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-(trioxidanylsulfanyl)phenyl]diazenyl]-4-hydroxy-6-[(5-sulfinooxy-2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid is Nc1c(/N=N/c2cc(OS(=O)O)ccc2S(=O)(=O)O)c(SOOO)cc2cc(S(=O)(=O)O)c(/N=N/c3cc(Nc4nc(Cl)nc(Cl)n4)ccc3SOOO)c(O)c12.

What is the InChIKey of 5-amino-3-[[5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-(trioxidanylsulfanyl)phenyl]diazenyl]-4-hydroxy-6-[(5-sulfinooxy-2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?

The InChIKey is PYDVTELWHGPVML-SJMAOBPSSA-N. The full InChI is InChI=1S/C25H17Cl2N9O16S5/c26-23-30-24(27)32-25(31-23)29-10-1-3-14(53-51-49-38)12(7-10)33-36-21-17(57(45,46)47)6-9-5-15(54-52-50-39)20(19(28)18(9)22(21)37)35-34-13-8-11(48-55(40)41)2-4-16(13)56(42,43)44/h1-8,37-39H,28H2,(H,40,41)(H,42,43,44)(H,45,46,47)(H,29,30,31,32)/b35-34+,36-33+.

What are the key properties of 5-amino-3-[[5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-(trioxidanylsulfanyl)phenyl]diazenyl]-4-hydroxy-6-[(5-sulfinooxy-2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?

5-amino-3-[[5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-(trioxidanylsulfanyl)phenyl]diazenyl]-4-hydroxy-6-[(5-sulfinooxy-2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid has a molecular weight of 930.70 g/mol, XLogP of 7.06, 16 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-3-[[5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-(trioxidanylsulfanyl)phenyl]diazenyl]-4-hydroxy-6-[(5-sulfinooxy-2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid is sourced from PubChem (CID 135988249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).