2-diazonio-5-[4-[2-[5-[2-[4-(6-diazonio-5-oxidonaphthalen-1-yl)sulfonyloxyphenyl]propan-2-yl]-2-hydroxy-4-methoxyphenyl]propan-2-yl]phenoxy]sulfonylnaphthalen-1-olate

C45H36N4O10S2 — CID 101151065

About 2-diazonio-5-[4-[2-[5-[2-[4-(6-diazonio-5-oxidonaphthalen-1-yl)sulfonyloxyphenyl]propan-2-yl]-2-hydroxy-4-methoxyphenyl]propan-2-yl]phenoxy]sulfonylnaphthalen-1-olate

2-diazonio-5-[4-[2-[5-[2-[4-(6-diazonio-5-oxidonaphthalen-1-yl)sulfonyloxyphenyl]propan-2-yl]-2-hydroxy-4-methoxyphenyl]propan-2-yl]phenoxy]sulfonylnaphthalen-1-olate (PubChem CID 101151065) has the molecular formula C45H36N4O10S2 and a molecular weight of 856.93 g/mol. Its IUPAC name is 2-diazonio-5-[4-[2-[5-[2-[4-(6-diazonio-5-oxidonaphthalen-1-yl)sulfonyloxyphenyl]propan-2-yl]-2-hydroxy-4-methoxyphenyl]propan-2-yl]phenoxy]sulfonylnaphthalen-1-olate.

Molecular Properties

• Compound Name: 2-diazonio-5-[4-[2-[5-[2-[4-(6-diazonio-5-oxidonaphthalen-1-yl)sulfonyloxyphenyl]propan-2-yl]-2-hydroxy-4-methoxyphenyl]propan-2-yl]phenoxy]sulfonylnaphthalen-1-olate
• PubChem CID: 101151065
• Molecular Formula: C45H36N4O10S2
• Molecular Weight: 856.93 g/mol
• Exact Mass: 856.19
• IUPAC Name: 2-diazonio-5-[4-[2-[5-[2-[4-(6-diazonio-5-oxidonaphthalen-1-yl)sulfonyloxyphenyl]propan-2-yl]-2-hydroxy-4-methoxyphenyl]propan-2-yl]phenoxy]sulfonylnaphthalen-1-olate
• SMILES: COc1cc(O)c(C(C)(C)c2ccc(OS(=O)(=O)c3cccc4c([O-])c([N+]#N)ccc34)cc2)cc1C(C)(C)c1ccc(OS(=O)(=O)c2cccc3c([O-])c([N+]#N)ccc23)cc1
• InChI: InChI=1S/C45H36N4O10S2/c1-44(2,26-12-16-28(17-13-26)58-60(53,54)40-10-6-8-32-30(40)20-22-36(48-46)42(32)51)34-24-35(39(57-5)25-38(34)50)45(3,4)27-14-18-29(19-15-27)59-61(55,56)41-11-7-9-33-31(41)21-23-37(49-47)43(33)52/h6-25H,1-5H3,(H-2,50,51,52)
• InChIKey: QUWGRCZCKXMBPJ-UHFFFAOYSA-N
• XLogP: 9.01
• TPSA: 218.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	856.93
LogP ≤ 5	9.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-diazonio-5-[4-[2-[5-[2-[4-(6-diazonio-5-oxidonaphthalen-1-yl)sulfonyloxyphenyl]propan-2-yl]-2-hydroxy-4-methoxyphenyl]propan-2-yl]phenoxy]sulfonylnaphthalen-1-olate?

The IUPAC name of 2-diazonio-5-[4-[2-[5-[2-[4-(6-diazonio-5-oxidonaphthalen-1-yl)sulfonyloxyphenyl]propan-2-yl]-2-hydroxy-4-methoxyphenyl]propan-2-yl]phenoxy]sulfonylnaphthalen-1-olate (CID 101151065) is 2-diazonio-5-[4-[2-[5-[2-[4-(6-diazonio-5-oxidonaphthalen-1-yl)sulfonyloxyphenyl]propan-2-yl]-2-hydroxy-4-methoxyphenyl]propan-2-yl]phenoxy]sulfonylnaphthalen-1-olate.

What is the SMILES notation for 2-diazonio-5-[4-[2-[5-[2-[4-(6-diazonio-5-oxidonaphthalen-1-yl)sulfonyloxyphenyl]propan-2-yl]-2-hydroxy-4-methoxyphenyl]propan-2-yl]phenoxy]sulfonylnaphthalen-1-olate?

The canonical SMILES for 2-diazonio-5-[4-[2-[5-[2-[4-(6-diazonio-5-oxidonaphthalen-1-yl)sulfonyloxyphenyl]propan-2-yl]-2-hydroxy-4-methoxyphenyl]propan-2-yl]phenoxy]sulfonylnaphthalen-1-olate is COc1cc(O)c(C(C)(C)c2ccc(OS(=O)(=O)c3cccc4c([O-])c([N+]#N)ccc34)cc2)cc1C(C)(C)c1ccc(OS(=O)(=O)c2cccc3c([O-])c([N+]#N)ccc23)cc1.

What is the InChIKey of 2-diazonio-5-[4-[2-[5-[2-[4-(6-diazonio-5-oxidonaphthalen-1-yl)sulfonyloxyphenyl]propan-2-yl]-2-hydroxy-4-methoxyphenyl]propan-2-yl]phenoxy]sulfonylnaphthalen-1-olate?

The InChIKey is QUWGRCZCKXMBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H36N4O10S2/c1-44(2,26-12-16-28(17-13-26)58-60(53,54)40-10-6-8-32-30(40)20-22-36(48-46)42(32)51)34-24-35(39(57-5)25-38(34)50)45(3,4)27-14-18-29(19-15-27)59-61(55,56)41-11-7-9-33-31(41)21-23-37(49-47)43(33)52/h6-25H,1-5H3,(H-2,50,51,52).

What are the key properties of 2-diazonio-5-[4-[2-[5-[2-[4-(6-diazonio-5-oxidonaphthalen-1-yl)sulfonyloxyphenyl]propan-2-yl]-2-hydroxy-4-methoxyphenyl]propan-2-yl]phenoxy]sulfonylnaphthalen-1-olate?

2-diazonio-5-[4-[2-[5-[2-[4-(6-diazonio-5-oxidonaphthalen-1-yl)sulfonyloxyphenyl]propan-2-yl]-2-hydroxy-4-methoxyphenyl]propan-2-yl]phenoxy]sulfonylnaphthalen-1-olate has a molecular weight of 856.93 g/mol, XLogP of 9.01, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-diazonio-5-[4-[2-[5-[2-[4-(6-diazonio-5-oxidonaphthalen-1-yl)sulfonyloxyphenyl]propan-2-yl]-2-hydroxy-4-methoxyphenyl]propan-2-yl]phenoxy]sulfonylnaphthalen-1-olate is sourced from PubChem (CID 101151065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).