2-diazonio-5-[4-[3-[4-(6-diazonio-5-oxidonaphthalen-1-yl)sulfonyloxyphenyl]pentan-3-yl]phenoxy]sulfonylnaphthalen-1-olate

C37H28N4O8S2 — CID 59266994

IUPAC2-diazonio-5-[4-[3-[4-(6-diazonio-5-oxidonaphthalen-1-yl)sulfonyloxyphenyl]pentan-3-yl]phenoxy]sulfonylnaphthalen-1-olate
SMILESCCC(CC)(c1ccc(OS(=O)(=O)c2cccc3c([O-])c([N+]#N)ccc23)cc1)c1ccc(OS(=O)(=O)c2cccc3c([O-])c([N+]#N)ccc23)cc1
InChIInChI=1S/C37H28N4O8S2/c1-3-37(4-2,23-11-15-25(16-12-23)48-50(44,45)33-9-5-7-29-27(33)19-21-31(40-38)35(29)42)24-13-17-26(18-14-24)49-51(46,47)34-10-6-8-30-28(34)20-22-32(41-39)36(30)43/h5-22H,3-4H2,1-2H3
InChIKeyXPIFGJBPTQXBJF-UHFFFAOYSA-N
MW720.79 g/mol
LogP7.75
Rot. Bonds10

About 2-diazonio-5-[4-[3-[4-(6-diazonio-5-oxidonaphthalen-1-yl)sulfonyloxyphenyl]pentan-3-yl]phenoxy]sulfonylnaphthalen-1-olate

2-diazonio-5-[4-[3-[4-(6-diazonio-5-oxidonaphthalen-1-yl)sulfonyloxyphenyl]pentan-3-yl]phenoxy]sulfonylnaphthalen-1-olate (PubChem CID 59266994) has the molecular formula C37H28N4O8S2 and a molecular weight of 720.79 g/mol. Its IUPAC name is 2-diazonio-5-[4-[3-[4-(6-diazonio-5-oxidonaphthalen-1-yl)sulfonyloxyphenyl]pentan-3-yl]phenoxy]sulfonylnaphthalen-1-olate.

Molecular Properties

Compound Name2-diazonio-5-[4-[3-[4-(6-diazonio-5-oxidonaphthalen-1-yl)sulfonyloxyphenyl]pentan-3-yl]phenoxy]sulfonylnaphthalen-1-olate
PubChem CID59266994
Molecular FormulaC37H28N4O8S2
Molecular Weight720.79 g/mol
Exact Mass720.13
IUPAC Name2-diazonio-5-[4-[3-[4-(6-diazonio-5-oxidonaphthalen-1-yl)sulfonyloxyphenyl]pentan-3-yl]phenoxy]sulfonylnaphthalen-1-olate
SMILESCCC(CC)(c1ccc(OS(=O)(=O)c2cccc3c([O-])c([N+]#N)ccc23)cc1)c1ccc(OS(=O)(=O)c2cccc3c([O-])c([N+]#N)ccc23)cc1
InChIInChI=1S/C37H28N4O8S2/c1-3-37(4-2,23-11-15-25(16-12-23)48-50(44,45)33-9-5-7-29-27(33)19-21-31(40-38)35(29)42)24-13-17-26(18-14-24)49-51(46,47)34-10-6-8-30-28(34)20-22-32(41-39)36(30)43/h5-22H,3-4H2,1-2H3
InChIKeyXPIFGJBPTQXBJF-UHFFFAOYSA-N
XLogP7.75
TPSA189.16 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.79
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-diazonio-5-[4-[3-[4-(6-diazonio-5-oxidonaphthalen-1-yl)sulfonyloxyphenyl]pentan-3-yl]phenoxy]sulfonylnaphthalen-1-olate?
The IUPAC name of 2-diazonio-5-[4-[3-[4-(6-diazonio-5-oxidonaphthalen-1-yl)sulfonyloxyphenyl]pentan-3-yl]phenoxy]sulfonylnaphthalen-1-olate (CID 59266994) is 2-diazonio-5-[4-[3-[4-(6-diazonio-5-oxidonaphthalen-1-yl)sulfonyloxyphenyl]pentan-3-yl]phenoxy]sulfonylnaphthalen-1-olate.
What is the SMILES notation for 2-diazonio-5-[4-[3-[4-(6-diazonio-5-oxidonaphthalen-1-yl)sulfonyloxyphenyl]pentan-3-yl]phenoxy]sulfonylnaphthalen-1-olate?
The canonical SMILES for 2-diazonio-5-[4-[3-[4-(6-diazonio-5-oxidonaphthalen-1-yl)sulfonyloxyphenyl]pentan-3-yl]phenoxy]sulfonylnaphthalen-1-olate is CCC(CC)(c1ccc(OS(=O)(=O)c2cccc3c([O-])c([N+]#N)ccc23)cc1)c1ccc(OS(=O)(=O)c2cccc3c([O-])c([N+]#N)ccc23)cc1.
What is the InChIKey of 2-diazonio-5-[4-[3-[4-(6-diazonio-5-oxidonaphthalen-1-yl)sulfonyloxyphenyl]pentan-3-yl]phenoxy]sulfonylnaphthalen-1-olate?
The InChIKey is XPIFGJBPTQXBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28N4O8S2/c1-3-37(4-2,23-11-15-25(16-12-23)48-50(44,45)33-9-5-7-29-27(33)19-21-31(40-38)35(29)42)24-13-17-26(18-14-24)49-51(46,47)34-10-6-8-30-28(34)20-22-32(41-39)36(30)43/h5-22H,3-4H2,1-2H3.
What are the key properties of 2-diazonio-5-[4-[3-[4-(6-diazonio-5-oxidonaphthalen-1-yl)sulfonyloxyphenyl]pentan-3-yl]phenoxy]sulfonylnaphthalen-1-olate?
2-diazonio-5-[4-[3-[4-(6-diazonio-5-oxidonaphthalen-1-yl)sulfonyloxyphenyl]pentan-3-yl]phenoxy]sulfonylnaphthalen-1-olate has a molecular weight of 720.79 g/mol, XLogP of 7.75, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diazonio-5-[4-[3-[4-(6-diazonio-5-oxidonaphthalen-1-yl)sulfonyloxyphenyl]pentan-3-yl]phenoxy]sulfonylnaphthalen-1-olate is sourced from PubChem (CID 59266994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).