5-[4-[3-[4-[(6-diazonio-4-hydroxy-1,5-dihydronaphthalen-1-yl)sulfonyloxy]phenyl]pentan-3-yl]phenoxy]sulfonyl-1-hydroxynaphthalene-2-diazonium

C37H32N4O8S2+2 — CID 87486185

About 5-[4-[3-[4-[(6-diazonio-4-hydroxy-1,5-dihydronaphthalen-1-yl)sulfonyloxy]phenyl]pentan-3-yl]phenoxy]sulfonyl-1-hydroxynaphthalene-2-diazonium

5-[4-[3-[4-[(6-diazonio-4-hydroxy-1,5-dihydronaphthalen-1-yl)sulfonyloxy]phenyl]pentan-3-yl]phenoxy]sulfonyl-1-hydroxynaphthalene-2-diazonium (PubChem CID 87486185) has the molecular formula C37H32N4O8S2+2 and a molecular weight of 724.82 g/mol. Its IUPAC name is 5-[4-[3-[4-[(6-diazonio-4-hydroxy-1,5-dihydronaphthalen-1-yl)sulfonyloxy]phenyl]pentan-3-yl]phenoxy]sulfonyl-1-hydroxynaphthalene-2-diazonium.

Molecular Properties

• Compound Name: 5-[4-[3-[4-[(6-diazonio-4-hydroxy-1,5-dihydronaphthalen-1-yl)sulfonyloxy]phenyl]pentan-3-yl]phenoxy]sulfonyl-1-hydroxynaphthalene-2-diazonium
• PubChem CID: 87486185
• Molecular Formula: C37H32N4O8S2+2
• Molecular Weight: 724.82 g/mol
• Exact Mass: 724.17
• IUPAC Name: 5-[4-[3-[4-[(6-diazonio-4-hydroxy-1,5-dihydronaphthalen-1-yl)sulfonyloxy]phenyl]pentan-3-yl]phenoxy]sulfonyl-1-hydroxynaphthalene-2-diazonium
• SMILES: CCC(CC)(c1ccc(OS(=O)(=O)c2cccc3c(O)c([N+]#N)ccc23)cc1)c1ccc(OS(=O)(=O)C2C=CC(O)=C3CC([N+]#N)=CC=C32)cc1
• InChI: InChI=1S/C37H30N4O8S2/c1-3-37(4-2,23-8-13-26(14-9-23)48-50(44,45)34-7-5-6-30-28(34)18-19-32(41-39)36(30)43)24-10-15-27(16-11-24)49-51(46,47)35-21-20-33(42)31-22-25(40-38)12-17-29(31)35/h5-21,35H,3-4,22H2,1-2H3/p+2
• InChIKey: XJRRDTIVPZRGLM-UHFFFAOYSA-P
• XLogP: 8.43
• TPSA: 183.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.82
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 5-[4-[3-[4-[(6-diazonio-4-hydroxy-1,5-dihydronaphthalen-1-yl)sulfonyloxy]phenyl]pentan-3-yl]phenoxy]sulfonyl-1-hydroxynaphthalene-2-diazonium?

The IUPAC name of 5-[4-[3-[4-[(6-diazonio-4-hydroxy-1,5-dihydronaphthalen-1-yl)sulfonyloxy]phenyl]pentan-3-yl]phenoxy]sulfonyl-1-hydroxynaphthalene-2-diazonium (CID 87486185) is 5-[4-[3-[4-[(6-diazonio-4-hydroxy-1,5-dihydronaphthalen-1-yl)sulfonyloxy]phenyl]pentan-3-yl]phenoxy]sulfonyl-1-hydroxynaphthalene-2-diazonium.

What is the SMILES notation for 5-[4-[3-[4-[(6-diazonio-4-hydroxy-1,5-dihydronaphthalen-1-yl)sulfonyloxy]phenyl]pentan-3-yl]phenoxy]sulfonyl-1-hydroxynaphthalene-2-diazonium?

The canonical SMILES for 5-[4-[3-[4-[(6-diazonio-4-hydroxy-1,5-dihydronaphthalen-1-yl)sulfonyloxy]phenyl]pentan-3-yl]phenoxy]sulfonyl-1-hydroxynaphthalene-2-diazonium is CCC(CC)(c1ccc(OS(=O)(=O)c2cccc3c(O)c([N+]#N)ccc23)cc1)c1ccc(OS(=O)(=O)C2C=CC(O)=C3CC([N+]#N)=CC=C32)cc1.

What is the InChIKey of 5-[4-[3-[4-[(6-diazonio-4-hydroxy-1,5-dihydronaphthalen-1-yl)sulfonyloxy]phenyl]pentan-3-yl]phenoxy]sulfonyl-1-hydroxynaphthalene-2-diazonium?

The InChIKey is XJRRDTIVPZRGLM-UHFFFAOYSA-P. The full InChI is InChI=1S/C37H30N4O8S2/c1-3-37(4-2,23-8-13-26(14-9-23)48-50(44,45)34-7-5-6-30-28(34)18-19-32(41-39)36(30)43)24-10-15-27(16-11-24)49-51(46,47)35-21-20-33(42)31-22-25(40-38)12-17-29(31)35/h5-21,35H,3-4,22H2,1-2H3/p+2.

What are the key properties of 5-[4-[3-[4-[(6-diazonio-4-hydroxy-1,5-dihydronaphthalen-1-yl)sulfonyloxy]phenyl]pentan-3-yl]phenoxy]sulfonyl-1-hydroxynaphthalene-2-diazonium?

5-[4-[3-[4-[(6-diazonio-4-hydroxy-1,5-dihydronaphthalen-1-yl)sulfonyloxy]phenyl]pentan-3-yl]phenoxy]sulfonyl-1-hydroxynaphthalene-2-diazonium has a molecular weight of 724.82 g/mol, XLogP of 8.43, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[3-[4-[(6-diazonio-4-hydroxy-1,5-dihydronaphthalen-1-yl)sulfonyloxy]phenyl]pentan-3-yl]phenoxy]sulfonyl-1-hydroxynaphthalene-2-diazonium is sourced from PubChem (CID 87486185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).