tetrasodium;7-oxidoperoxysulfanyl-3-[[3-[(3-oxidoperoxysulfanyl-6-sulfonatonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-2-sulfonate

C28H16N2Na4O14S4 — CID 58716167

About tetrasodium;7-oxidoperoxysulfanyl-3-[[3-[(3-oxidoperoxysulfanyl-6-sulfonatonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-2-sulfonate

tetrasodium;7-oxidoperoxysulfanyl-3-[[3-[(3-oxidoperoxysulfanyl-6-sulfonatonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-2-sulfonate (PubChem CID 58716167) has the molecular formula C28H16N2Na4O14S4 and a molecular weight of 824.66 g/mol. Its IUPAC name is tetrasodium;7-oxidoperoxysulfanyl-3-[[3-[(3-oxidoperoxysulfanyl-6-sulfonatonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-2-sulfonate.

Molecular Properties

• Compound Name: tetrasodium;7-oxidoperoxysulfanyl-3-[[3-[(3-oxidoperoxysulfanyl-6-sulfonatonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-2-sulfonate
• PubChem CID: 58716167
• Molecular Formula: C28H16N2Na4O14S4
• Molecular Weight: 824.66 g/mol
• Exact Mass: 823.91
• IUPAC Name: tetrasodium;7-oxidoperoxysulfanyl-3-[[3-[(3-oxidoperoxysulfanyl-6-sulfonatonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-2-sulfonate
• SMILES: O=C(Nc1cc2ccc(S(=O)(=O)[O-])cc2cc1SOO[O-])c1cccc(C(=O)Nc2cc3ccc(SOO[O-])cc3cc2S(=O)(=O)[O-])c1.[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C28H20N2O14S4.4Na/c31-27(29-23-11-16-5-7-22(47(35,36)37)10-20(16)13-25(23)46-44-42-34)17-2-1-3-18(8-17)28(32)30-24-12-15-4-6-21(45-43-41-33)9-19(15)14-26(24)48(38,39)40;;;;/h1-14,33-34H,(H,29,31)(H,30,32)(H,35,36,37)(H,38,39,40);;;;/q;4*+1/p-4
• InChIKey: GISMHYIYEBSNSX-UHFFFAOYSA-J
• XLogP: -9.22
• TPSA: 255.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.66
LogP ≤ 5	-9.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tetrasodium;7-oxidoperoxysulfanyl-3-[[3-[(3-oxidoperoxysulfanyl-6-sulfonatonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-2-sulfonate?

The IUPAC name of tetrasodium;7-oxidoperoxysulfanyl-3-[[3-[(3-oxidoperoxysulfanyl-6-sulfonatonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-2-sulfonate (CID 58716167) is tetrasodium;7-oxidoperoxysulfanyl-3-[[3-[(3-oxidoperoxysulfanyl-6-sulfonatonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-2-sulfonate.

What is the SMILES notation for tetrasodium;7-oxidoperoxysulfanyl-3-[[3-[(3-oxidoperoxysulfanyl-6-sulfonatonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-2-sulfonate?

The canonical SMILES for tetrasodium;7-oxidoperoxysulfanyl-3-[[3-[(3-oxidoperoxysulfanyl-6-sulfonatonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-2-sulfonate is O=C(Nc1cc2ccc(S(=O)(=O)[O-])cc2cc1SOO[O-])c1cccc(C(=O)Nc2cc3ccc(SOO[O-])cc3cc2S(=O)(=O)[O-])c1.[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of tetrasodium;7-oxidoperoxysulfanyl-3-[[3-[(3-oxidoperoxysulfanyl-6-sulfonatonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-2-sulfonate?

The InChIKey is GISMHYIYEBSNSX-UHFFFAOYSA-J. The full InChI is InChI=1S/C28H20N2O14S4.4Na/c31-27(29-23-11-16-5-7-22(47(35,36)37)10-20(16)13-25(23)46-44-42-34)17-2-1-3-18(8-17)28(32)30-24-12-15-4-6-21(45-43-41-33)9-19(15)14-26(24)48(38,39)40;;;;/h1-14,33-34H,(H,29,31)(H,30,32)(H,35,36,37)(H,38,39,40);;;;/q;4*+1/p-4.

What are the key properties of tetrasodium;7-oxidoperoxysulfanyl-3-[[3-[(3-oxidoperoxysulfanyl-6-sulfonatonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-2-sulfonate?

tetrasodium;7-oxidoperoxysulfanyl-3-[[3-[(3-oxidoperoxysulfanyl-6-sulfonatonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-2-sulfonate has a molecular weight of 824.66 g/mol, XLogP of -9.22, 12 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tetrasodium;7-oxidoperoxysulfanyl-3-[[3-[(3-oxidoperoxysulfanyl-6-sulfonatonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-2-sulfonate is sourced from PubChem (CID 58716167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).