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

C33H26N4O13S4 — CID 23314378

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

5-hydroxy-1-[[4-[[4-[(5-hydroxy-2-sulfonaphthalen-1-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid (PubChem CID 23314378) has the molecular formula C33H26N4O13S4 and a molecular weight of 814.85 g/mol. Its IUPAC name is 5-hydroxy-1-[[4-[[4-[(5-hydroxy-2-sulfonaphthalen-1-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 5-hydroxy-1-[[4-[[4-[(5-hydroxy-2-sulfonaphthalen-1-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid
• PubChem CID: 23314378
• Molecular Formula: C33H26N4O13S4
• Molecular Weight: 814.85 g/mol
• Exact Mass: 814.04
• IUPAC Name: 5-hydroxy-1-[[4-[[4-[(5-hydroxy-2-sulfonaphthalen-1-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid
• SMILES: O=C(Nc1ccc(S(=O)(=O)Nc2c(S(=O)(=O)O)ccc3c(O)cccc23)cc1)Nc1ccc(S(=O)(=O)Nc2c(S(=O)(=O)O)ccc3c(O)cccc23)cc1
• InChI: InChI=1S/C33H26N4O13S4/c38-27-5-1-3-25-23(27)15-17-29(53(45,46)47)31(25)36-51(41,42)21-11-7-19(8-12-21)34-33(40)35-20-9-13-22(14-10-20)52(43,44)37-32-26-4-2-6-28(39)24(26)16-18-30(32)54(48,49)50/h1-18,36-39H,(H2,34,35,40)(H,45,46,47)(H,48,49,50)
• InChIKey: YUOYRWQQOFRWSC-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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-hydroxy-1-[[4-[[4-[(5-hydroxy-2-sulfonaphthalen-1-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid (CID 23314378) is 5-hydroxy-1-[[4-[[4-[(5-hydroxy-2-sulfonaphthalen-1-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid.

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

The canonical SMILES for 5-hydroxy-1-[[4-[[4-[(5-hydroxy-2-sulfonaphthalen-1-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid is O=C(Nc1ccc(S(=O)(=O)Nc2c(S(=O)(=O)O)ccc3c(O)cccc23)cc1)Nc1ccc(S(=O)(=O)Nc2c(S(=O)(=O)O)ccc3c(O)cccc23)cc1.

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

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

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

5-hydroxy-1-[[4-[[4-[(5-hydroxy-2-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 5-hydroxy-1-[[4-[[4-[(5-hydroxy-2-sulfonaphthalen-1-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid is sourced from PubChem (CID 23314378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).