2-[[4-[[7-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-6-methoxy-1,3-benzothiazole-7-sulfonic acid

C41H32N10O16S5 — CID 135973253

About 2-[[4-[[7-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-6-methoxy-1,3-benzothiazole-7-sulfonic acid

2-[[4-[[7-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-6-methoxy-1,3-benzothiazole-7-sulfonic acid (PubChem CID 135973253) has the molecular formula C41H32N10O16S5 and a molecular weight of 1081.10 g/mol. Its IUPAC name is 2-[[4-[[7-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-6-methoxy-1,3-benzothiazole-7-sulfonic acid.

Molecular Properties

• Compound Name: 2-[[4-[[7-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-6-methoxy-1,3-benzothiazole-7-sulfonic acid
• PubChem CID: 135973253
• Molecular Formula: C41H32N10O16S5
• Molecular Weight: 1081.10 g/mol
• Exact Mass: 1080.06
• IUPAC Name: 2-[[4-[[7-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-6-methoxy-1,3-benzothiazole-7-sulfonic acid
• SMILES: COc1ccc2nc(/N=N/c3cc(OCCCS(=O)(=O)O)c(/N=N/c4c(SOOO)cc5cc(S(=O)(=O)O)c(/N=N/c6c(C)c(C#N)c7nc8ccccc8n7c6O)cc5c4O)cc3C)sc2c1S(=O)(=O)O
• InChI: InChI=1S/C41H32N10O16S5/c1-19-13-27(31(65-11-6-12-70(55,56)57)17-26(19)45-50-41-44-25-9-10-30(64-3)38(37(25)68-41)72(61,62)63)46-49-35-32(69-67-66-54)14-21-15-33(71(58,59)60)28(16-22(21)36(35)52)47-48-34-20(2)23(18-42)39-43-24-7-4-5-8-29(24)51(39)40(34)53/h4-5,7-10,13-17,52-54H,6,11-12H2,1-3H3,(H,55,56,57)(H,58,59,60)(H,61,62,63)/b48-47+,49-46+,50-45+
• InChIKey: VHMVEVXRBJMKGO-JOZWZMCLSA-N
• XLogP: 9.98
• TPSA: 388.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 17
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1081.10
LogP ≤ 5	9.98
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': 'Aliphatic_long_chain', '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-[[7-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-6-methoxy-1,3-benzothiazole-7-sulfonic acid?

The IUPAC name of 2-[[4-[[7-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-6-methoxy-1,3-benzothiazole-7-sulfonic acid (CID 135973253) is 2-[[4-[[7-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-6-methoxy-1,3-benzothiazole-7-sulfonic acid.

What is the SMILES notation for 2-[[4-[[7-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-6-methoxy-1,3-benzothiazole-7-sulfonic acid?

The canonical SMILES for 2-[[4-[[7-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-6-methoxy-1,3-benzothiazole-7-sulfonic acid is COc1ccc2nc(/N=N/c3cc(OCCCS(=O)(=O)O)c(/N=N/c4c(SOOO)cc5cc(S(=O)(=O)O)c(/N=N/c6c(C)c(C#N)c7nc8ccccc8n7c6O)cc5c4O)cc3C)sc2c1S(=O)(=O)O.

What is the InChIKey of 2-[[4-[[7-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-6-methoxy-1,3-benzothiazole-7-sulfonic acid?

The InChIKey is VHMVEVXRBJMKGO-JOZWZMCLSA-N. The full InChI is InChI=1S/C41H32N10O16S5/c1-19-13-27(31(65-11-6-12-70(55,56)57)17-26(19)45-50-41-44-25-9-10-30(64-3)38(37(25)68-41)72(61,62)63)46-49-35-32(69-67-66-54)14-21-15-33(71(58,59)60)28(16-22(21)36(35)52)47-48-34-20(2)23(18-42)39-43-24-7-4-5-8-29(24)51(39)40(34)53/h4-5,7-10,13-17,52-54H,6,11-12H2,1-3H3,(H,55,56,57)(H,58,59,60)(H,61,62,63)/b48-47+,49-46+,50-45+.

What are the key properties of 2-[[4-[[7-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-6-methoxy-1,3-benzothiazole-7-sulfonic acid?

2-[[4-[[7-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-6-methoxy-1,3-benzothiazole-7-sulfonic acid has a molecular weight of 1081.10 g/mol, XLogP of 9.98, 17 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[7-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-6-methoxy-1,3-benzothiazole-7-sulfonic acid is sourced from PubChem (CID 135973253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).