1-hydroxy-5-[4-[2,3,4-tris[(6-diazonio-5-hydroxynaphthalen-1-yl)sulfonyloxy]benzoyl]phenoxy]sulfonylnaphthalene-2-diazonium

C53H30N8O17S4+4 — CID 25079880

About 1-hydroxy-5-[4-[2,3,4-tris[(6-diazonio-5-hydroxynaphthalen-1-yl)sulfonyloxy]benzoyl]phenoxy]sulfonylnaphthalene-2-diazonium

1-hydroxy-5-[4-[2,3,4-tris[(6-diazonio-5-hydroxynaphthalen-1-yl)sulfonyloxy]benzoyl]phenoxy]sulfonylnaphthalene-2-diazonium (PubChem CID 25079880) has the molecular formula C53H30N8O17S4+4 and a molecular weight of 1179.13 g/mol. Its IUPAC name is 1-hydroxy-5-[4-[2,3,4-tris[(6-diazonio-5-hydroxynaphthalen-1-yl)sulfonyloxy]benzoyl]phenoxy]sulfonylnaphthalene-2-diazonium.

Molecular Properties

• Compound Name: 1-hydroxy-5-[4-[2,3,4-tris[(6-diazonio-5-hydroxynaphthalen-1-yl)sulfonyloxy]benzoyl]phenoxy]sulfonylnaphthalene-2-diazonium
• PubChem CID: 25079880
• Molecular Formula: C53H30N8O17S4+4
• Molecular Weight: 1179.13 g/mol
• Exact Mass: 1178.06
• IUPAC Name: 1-hydroxy-5-[4-[2,3,4-tris[(6-diazonio-5-hydroxynaphthalen-1-yl)sulfonyloxy]benzoyl]phenoxy]sulfonylnaphthalene-2-diazonium
• SMILES: N#[N+]c1ccc2c(S(=O)(=O)Oc3ccc(C(=O)c4ccc(OS(=O)(=O)c5cccc6c(O)c([N+]#N)ccc56)c(OS(=O)(=O)c5cccc6c(O)c([N+]#N)ccc56)c4OS(=O)(=O)c4cccc5c(O)c([N+]#N)ccc45)cc3)cccc2c1O
• InChI: InChI=1S/C53H26N8O17S4/c54-58-38-22-17-29-33(48(38)63)5-1-9-43(29)79(67,68)75-28-15-13-27(14-16-28)47(62)37-21-26-42(76-80(69,70)44-10-2-6-34-30(44)18-23-39(59-55)49(34)64)53(78-82(73,74)46-12-4-8-36-32(46)20-25-41(61-57)51(36)66)52(37)77-81(71,72)45-11-3-7-35-31(45)19-24-40(60-56)50(35)65/h1-26H/p+4
• InChIKey: STXUFDWHOVMURV-UHFFFAOYSA-R
• XLogP: 11.36
• TPSA: 384.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1179.13
LogP ≤ 5	11.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

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 1-hydroxy-5-[4-[2,3,4-tris[(6-diazonio-5-hydroxynaphthalen-1-yl)sulfonyloxy]benzoyl]phenoxy]sulfonylnaphthalene-2-diazonium?

The IUPAC name of 1-hydroxy-5-[4-[2,3,4-tris[(6-diazonio-5-hydroxynaphthalen-1-yl)sulfonyloxy]benzoyl]phenoxy]sulfonylnaphthalene-2-diazonium (CID 25079880) is 1-hydroxy-5-[4-[2,3,4-tris[(6-diazonio-5-hydroxynaphthalen-1-yl)sulfonyloxy]benzoyl]phenoxy]sulfonylnaphthalene-2-diazonium.

What is the SMILES notation for 1-hydroxy-5-[4-[2,3,4-tris[(6-diazonio-5-hydroxynaphthalen-1-yl)sulfonyloxy]benzoyl]phenoxy]sulfonylnaphthalene-2-diazonium?

The canonical SMILES for 1-hydroxy-5-[4-[2,3,4-tris[(6-diazonio-5-hydroxynaphthalen-1-yl)sulfonyloxy]benzoyl]phenoxy]sulfonylnaphthalene-2-diazonium is N#[N+]c1ccc2c(S(=O)(=O)Oc3ccc(C(=O)c4ccc(OS(=O)(=O)c5cccc6c(O)c([N+]#N)ccc56)c(OS(=O)(=O)c5cccc6c(O)c([N+]#N)ccc56)c4OS(=O)(=O)c4cccc5c(O)c([N+]#N)ccc45)cc3)cccc2c1O.

What is the InChIKey of 1-hydroxy-5-[4-[2,3,4-tris[(6-diazonio-5-hydroxynaphthalen-1-yl)sulfonyloxy]benzoyl]phenoxy]sulfonylnaphthalene-2-diazonium?

The InChIKey is STXUFDWHOVMURV-UHFFFAOYSA-R. The full InChI is InChI=1S/C53H26N8O17S4/c54-58-38-22-17-29-33(48(38)63)5-1-9-43(29)79(67,68)75-28-15-13-27(14-16-28)47(62)37-21-26-42(76-80(69,70)44-10-2-6-34-30(44)18-23-39(59-55)49(34)64)53(78-82(73,74)46-12-4-8-36-32(46)20-25-41(61-57)51(36)66)52(37)77-81(71,72)45-11-3-7-35-31(45)19-24-40(60-56)50(35)65/h1-26H/p+4.

What are the key properties of 1-hydroxy-5-[4-[2,3,4-tris[(6-diazonio-5-hydroxynaphthalen-1-yl)sulfonyloxy]benzoyl]phenoxy]sulfonylnaphthalene-2-diazonium?

1-hydroxy-5-[4-[2,3,4-tris[(6-diazonio-5-hydroxynaphthalen-1-yl)sulfonyloxy]benzoyl]phenoxy]sulfonylnaphthalene-2-diazonium has a molecular weight of 1179.13 g/mol, XLogP of 11.36, 14 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-hydroxy-5-[4-[2,3,4-tris[(6-diazonio-5-hydroxynaphthalen-1-yl)sulfonyloxy]benzoyl]phenoxy]sulfonylnaphthalene-2-diazonium is sourced from PubChem (CID 25079880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).