8-hydroxy-5-[[4-[[4-[(4-hydroxy-6-sulfonaphthalen-1-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid

C33H26N4O13S4 — CID 23314360

About 8-hydroxy-5-[[4-[[4-[(4-hydroxy-6-sulfonaphthalen-1-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid

8-hydroxy-5-[[4-[[4-[(4-hydroxy-6-sulfonaphthalen-1-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid (PubChem CID 23314360) has the molecular formula C33H26N4O13S4 and a molecular weight of 814.85 g/mol. Its IUPAC name is 8-hydroxy-5-[[4-[[4-[(4-hydroxy-6-sulfonaphthalen-1-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 8-hydroxy-5-[[4-[[4-[(4-hydroxy-6-sulfonaphthalen-1-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid
• PubChem CID: 23314360
• Molecular Formula: C33H26N4O13S4
• Molecular Weight: 814.85 g/mol
• Exact Mass: 814.04
• IUPAC Name: 8-hydroxy-5-[[4-[[4-[(4-hydroxy-6-sulfonaphthalen-1-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid
• SMILES: O=C(Nc1ccc(S(=O)(=O)Nc2ccc(O)c3cc(S(=O)(=O)O)ccc23)cc1)Nc1ccc(S(=O)(=O)Nc2ccc(O)c3cc(S(=O)(=O)O)ccc23)cc1
• InChI: InChI=1S/C33H26N4O13S4/c38-31-15-13-29(25-11-9-23(17-27(25)31)53(45,46)47)36-51(41,42)21-5-1-19(2-6-21)34-33(40)35-20-3-7-22(8-4-20)52(43,44)37-30-14-16-32(39)28-18-24(54(48,49)50)10-12-26(28)30/h1-18,36-39H,(H2,34,35,40)(H,45,46,47)(H,48,49,50)
• InChIKey: GREKFVVGHBBVDB-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 282.67 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	814.85
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-5-[[4-[[4-[(4-hydroxy-6-sulfonaphthalen-1-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid?

The IUPAC name of 8-hydroxy-5-[[4-[[4-[(4-hydroxy-6-sulfonaphthalen-1-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid (CID 23314360) is 8-hydroxy-5-[[4-[[4-[(4-hydroxy-6-sulfonaphthalen-1-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid.

What is the SMILES notation for 8-hydroxy-5-[[4-[[4-[(4-hydroxy-6-sulfonaphthalen-1-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid?

The canonical SMILES for 8-hydroxy-5-[[4-[[4-[(4-hydroxy-6-sulfonaphthalen-1-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid is O=C(Nc1ccc(S(=O)(=O)Nc2ccc(O)c3cc(S(=O)(=O)O)ccc23)cc1)Nc1ccc(S(=O)(=O)Nc2ccc(O)c3cc(S(=O)(=O)O)ccc23)cc1.

What is the InChIKey of 8-hydroxy-5-[[4-[[4-[(4-hydroxy-6-sulfonaphthalen-1-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid?

The InChIKey is GREKFVVGHBBVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N4O13S4/c38-31-15-13-29(25-11-9-23(17-27(25)31)53(45,46)47)36-51(41,42)21-5-1-19(2-6-21)34-33(40)35-20-3-7-22(8-4-20)52(43,44)37-30-14-16-32(39)28-18-24(54(48,49)50)10-12-26(28)30/h1-18,36-39H,(H2,34,35,40)(H,45,46,47)(H,48,49,50).

What are the key properties of 8-hydroxy-5-[[4-[[4-[(4-hydroxy-6-sulfonaphthalen-1-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid?

8-hydroxy-5-[[4-[[4-[(4-hydroxy-6-sulfonaphthalen-1-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid has a molecular weight of 814.85 g/mol, XLogP of 5.14, 10 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 8-hydroxy-5-[[4-[[4-[(4-hydroxy-6-sulfonaphthalen-1-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid is sourced from PubChem (CID 23314360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).