5-[[4-[1-amino-2-[4-hydroxy-6-(4-methylanilino)-1,3,5-triazin-2-yl]-5-[(4-isocyano-1-phenylpyrazol-5-yl)diazenyl]triazol-1-ium-4-yl]phenyl]methylperoxy]pentyl 4-[5-amino-4-[(4-cyano-1-phenylpyrazol-5-yl)diazenyl]-1-[4-hydroxy-6-(4-methylanilino)-1,3,5-triazin-2-yl]pyrazol-3-yl]benzoate

C64H54N25O6+ — CID 59248212

About 5-[[4-[1-amino-2-[4-hydroxy-6-(4-methylanilino)-1,3,5-triazin-2-yl]-5-[(4-isocyano-1-phenylpyrazol-5-yl)diazenyl]triazol-1-ium-4-yl]phenyl]methylperoxy]pentyl 4-[5-amino-4-[(4-cyano-1-phenylpyrazol-5-yl)diazenyl]-1-[4-hydroxy-6-(4-methylanilino)-1,3,5-triazin-2-yl]pyrazol-3-yl]benzoate

5-[[4-[1-amino-2-[4-hydroxy-6-(4-methylanilino)-1,3,5-triazin-2-yl]-5-[(4-isocyano-1-phenylpyrazol-5-yl)diazenyl]triazol-1-ium-4-yl]phenyl]methylperoxy]pentyl 4-[5-amino-4-[(4-cyano-1-phenylpyrazol-5-yl)diazenyl]-1-[4-hydroxy-6-(4-methylanilino)-1,3,5-triazin-2-yl]pyrazol-3-yl]benzoate (PubChem CID 59248212) has the molecular formula C64H54N25O6+ and a molecular weight of 1269.30 g/mol. Its IUPAC name is 5-[[4-[1-amino-2-[4-hydroxy-6-(4-methylanilino)-1,3,5-triazin-2-yl]-5-[(4-isocyano-1-phenylpyrazol-5-yl)diazenyl]triazol-1-ium-4-yl]phenyl]methylperoxy]pentyl 4-[5-amino-4-[(4-cyano-1-phenylpyrazol-5-yl)diazenyl]-1-[4-hydroxy-6-(4-methylanilino)-1,3,5-triazin-2-yl]pyrazol-3-yl]benzoate.

Molecular Properties

• Compound Name: 5-[[4-[1-amino-2-[4-hydroxy-6-(4-methylanilino)-1,3,5-triazin-2-yl]-5-[(4-isocyano-1-phenylpyrazol-5-yl)diazenyl]triazol-1-ium-4-yl]phenyl]methylperoxy]pentyl 4-[5-amino-4-[(4-cyano-1-phenylpyrazol-5-yl)diazenyl]-1-[4-hydroxy-6-(4-methylanilino)-1,3,5-triazin-2-yl]pyrazol-3-yl]benzoate
• PubChem CID: 59248212
• Molecular Formula: C64H54N25O6+
• Molecular Weight: 1269.30 g/mol
• Exact Mass: 1268.47
• IUPAC Name: 5-[[4-[1-amino-2-[4-hydroxy-6-(4-methylanilino)-1,3,5-triazin-2-yl]-5-[(4-isocyano-1-phenylpyrazol-5-yl)diazenyl]triazol-1-ium-4-yl]phenyl]methylperoxy]pentyl 4-[5-amino-4-[(4-cyano-1-phenylpyrazol-5-yl)diazenyl]-1-[4-hydroxy-6-(4-methylanilino)-1,3,5-triazin-2-yl]pyrazol-3-yl]benzoate
• SMILES: [C-]#[N+]c1cnn(-c2ccccc2)c1/N=N/c1c(-c2ccc(COOCCCCCOC(=O)c3ccc(-c4nn(-c5nc(O)nc(Nc6ccc(C)cc6)n5)c(N)c4/N=N/c4c(C#N)cnn4-c4ccccc4)cc3)cc2)nn(-c2nc(O)nc(Nc3ccc(C)cc3)n2)[n+]1N
• InChI: InChI=1S/C64H53N25O6/c1-39-17-29-46(30-18-39)71-59-73-61(77-63(91)75-59)87-54(66)53(79-80-55-45(35-65)36-69-85(55)48-13-7-4-8-14-48)51(83-87)42-25-27-44(28-26-42)58(90)93-33-11-6-12-34-94-95-38-41-21-23-43(24-22-41)52-57(82-81-56-50(68-3)37-70-86(56)49-15-9-5-10-16-49)88(67)89(84-52)62-74-60(76-64(92)78-62)72-47-31-19-40(2)20-32-47/h4-5,7-10,13-32,36-37H,6,11-12,33-34,38H2,1-2H3,(H7-,66,67,69,70,71,72,73,74,75,76,77,78,80,81,83,84,91,92)/p+1
• InChIKey: CNSDMOSZYPOVQP-UHFFFAOYSA-O
• XLogP: 10.96
• TPSA: 391.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 29
• Rotatable Bonds: 24
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1269.30
LogP ≤ 5	10.96
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[1-amino-2-[4-hydroxy-6-(4-methylanilino)-1,3,5-triazin-2-yl]-5-[(4-isocyano-1-phenylpyrazol-5-yl)diazenyl]triazol-1-ium-4-yl]phenyl]methylperoxy]pentyl 4-[5-amino-4-[(4-cyano-1-phenylpyrazol-5-yl)diazenyl]-1-[4-hydroxy-6-(4-methylanilino)-1,3,5-triazin-2-yl]pyrazol-3-yl]benzoate?

The IUPAC name of 5-[[4-[1-amino-2-[4-hydroxy-6-(4-methylanilino)-1,3,5-triazin-2-yl]-5-[(4-isocyano-1-phenylpyrazol-5-yl)diazenyl]triazol-1-ium-4-yl]phenyl]methylperoxy]pentyl 4-[5-amino-4-[(4-cyano-1-phenylpyrazol-5-yl)diazenyl]-1-[4-hydroxy-6-(4-methylanilino)-1,3,5-triazin-2-yl]pyrazol-3-yl]benzoate (CID 59248212) is 5-[[4-[1-amino-2-[4-hydroxy-6-(4-methylanilino)-1,3,5-triazin-2-yl]-5-[(4-isocyano-1-phenylpyrazol-5-yl)diazenyl]triazol-1-ium-4-yl]phenyl]methylperoxy]pentyl 4-[5-amino-4-[(4-cyano-1-phenylpyrazol-5-yl)diazenyl]-1-[4-hydroxy-6-(4-methylanilino)-1,3,5-triazin-2-yl]pyrazol-3-yl]benzoate.

What is the SMILES notation for 5-[[4-[1-amino-2-[4-hydroxy-6-(4-methylanilino)-1,3,5-triazin-2-yl]-5-[(4-isocyano-1-phenylpyrazol-5-yl)diazenyl]triazol-1-ium-4-yl]phenyl]methylperoxy]pentyl 4-[5-amino-4-[(4-cyano-1-phenylpyrazol-5-yl)diazenyl]-1-[4-hydroxy-6-(4-methylanilino)-1,3,5-triazin-2-yl]pyrazol-3-yl]benzoate?

The canonical SMILES for 5-[[4-[1-amino-2-[4-hydroxy-6-(4-methylanilino)-1,3,5-triazin-2-yl]-5-[(4-isocyano-1-phenylpyrazol-5-yl)diazenyl]triazol-1-ium-4-yl]phenyl]methylperoxy]pentyl 4-[5-amino-4-[(4-cyano-1-phenylpyrazol-5-yl)diazenyl]-1-[4-hydroxy-6-(4-methylanilino)-1,3,5-triazin-2-yl]pyrazol-3-yl]benzoate is [C-]#[N+]c1cnn(-c2ccccc2)c1/N=N/c1c(-c2ccc(COOCCCCCOC(=O)c3ccc(-c4nn(-c5nc(O)nc(Nc6ccc(C)cc6)n5)c(N)c4/N=N/c4c(C#N)cnn4-c4ccccc4)cc3)cc2)nn(-c2nc(O)nc(Nc3ccc(C)cc3)n2)[n+]1N.

What is the InChIKey of 5-[[4-[1-amino-2-[4-hydroxy-6-(4-methylanilino)-1,3,5-triazin-2-yl]-5-[(4-isocyano-1-phenylpyrazol-5-yl)diazenyl]triazol-1-ium-4-yl]phenyl]methylperoxy]pentyl 4-[5-amino-4-[(4-cyano-1-phenylpyrazol-5-yl)diazenyl]-1-[4-hydroxy-6-(4-methylanilino)-1,3,5-triazin-2-yl]pyrazol-3-yl]benzoate?

The InChIKey is CNSDMOSZYPOVQP-UHFFFAOYSA-O. The full InChI is InChI=1S/C64H53N25O6/c1-39-17-29-46(30-18-39)71-59-73-61(77-63(91)75-59)87-54(66)53(79-80-55-45(35-65)36-69-85(55)48-13-7-4-8-14-48)51(83-87)42-25-27-44(28-26-42)58(90)93-33-11-6-12-34-94-95-38-41-21-23-43(24-22-41)52-57(82-81-56-50(68-3)37-70-86(56)49-15-9-5-10-16-49)88(67)89(84-52)62-74-60(76-64(92)78-62)72-47-31-19-40(2)20-32-47/h4-5,7-10,13-32,36-37H,6,11-12,33-34,38H2,1-2H3,(H7-,66,67,69,70,71,72,73,74,75,76,77,78,80,81,83,84,91,92)/p+1.

What are the key properties of 5-[[4-[1-amino-2-[4-hydroxy-6-(4-methylanilino)-1,3,5-triazin-2-yl]-5-[(4-isocyano-1-phenylpyrazol-5-yl)diazenyl]triazol-1-ium-4-yl]phenyl]methylperoxy]pentyl 4-[5-amino-4-[(4-cyano-1-phenylpyrazol-5-yl)diazenyl]-1-[4-hydroxy-6-(4-methylanilino)-1,3,5-triazin-2-yl]pyrazol-3-yl]benzoate?

5-[[4-[1-amino-2-[4-hydroxy-6-(4-methylanilino)-1,3,5-triazin-2-yl]-5-[(4-isocyano-1-phenylpyrazol-5-yl)diazenyl]triazol-1-ium-4-yl]phenyl]methylperoxy]pentyl 4-[5-amino-4-[(4-cyano-1-phenylpyrazol-5-yl)diazenyl]-1-[4-hydroxy-6-(4-methylanilino)-1,3,5-triazin-2-yl]pyrazol-3-yl]benzoate has a molecular weight of 1269.30 g/mol, XLogP of 10.96, 24 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[1-amino-2-[4-hydroxy-6-(4-methylanilino)-1,3,5-triazin-2-yl]-5-[(4-isocyano-1-phenylpyrazol-5-yl)diazenyl]triazol-1-ium-4-yl]phenyl]methylperoxy]pentyl 4-[5-amino-4-[(4-cyano-1-phenylpyrazol-5-yl)diazenyl]-1-[4-hydroxy-6-(4-methylanilino)-1,3,5-triazin-2-yl]pyrazol-3-yl]benzoate is sourced from PubChem (CID 59248212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).