tetrasodium;6-[[6-[[5,7-bis(oxidoperoxysulfanyl)naphthalen-2-yl]amino]pyridazin-3-yl]amino]naphthalene-1,3-disulfonate

C24H14N4Na4O12S4 — CID 20615622

About tetrasodium;6-[[6-[[5,7-bis(oxidoperoxysulfanyl)naphthalen-2-yl]amino]pyridazin-3-yl]amino]naphthalene-1,3-disulfonate

tetrasodium;6-[[6-[[5,7-bis(oxidoperoxysulfanyl)naphthalen-2-yl]amino]pyridazin-3-yl]amino]naphthalene-1,3-disulfonate (PubChem CID 20615622) has the molecular formula C24H14N4Na4O12S4 and a molecular weight of 770.62 g/mol. Its IUPAC name is tetrasodium;6-[[6-[[5,7-bis(oxidoperoxysulfanyl)naphthalen-2-yl]amino]pyridazin-3-yl]amino]naphthalene-1,3-disulfonate.

Molecular Properties

• Compound Name: tetrasodium;6-[[6-[[5,7-bis(oxidoperoxysulfanyl)naphthalen-2-yl]amino]pyridazin-3-yl]amino]naphthalene-1,3-disulfonate
• PubChem CID: 20615622
• Molecular Formula: C24H14N4Na4O12S4
• Molecular Weight: 770.62 g/mol
• Exact Mass: 769.91
• IUPAC Name: tetrasodium;6-[[6-[[5,7-bis(oxidoperoxysulfanyl)naphthalen-2-yl]amino]pyridazin-3-yl]amino]naphthalene-1,3-disulfonate
• SMILES: O=S(=O)([O-])c1cc(S(=O)(=O)[O-])c2ccc(Nc3ccc(Nc4ccc5c(SOO[O-])cc(SOO[O-])cc5c4)nn3)cc2c1.[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C24H18N4O12S4.4Na/c29-37-39-41-17-9-13-7-15(1-3-19(13)21(11-17)42-40-38-30)25-23-5-6-24(28-27-23)26-16-2-4-20-14(8-16)10-18(43(31,32)33)12-22(20)44(34,35)36;;;;/h1-12,29-30H,(H,25,27)(H,26,28)(H,31,32,33)(H,34,35,36);;;;/q;4*+1/p-4
• InChIKey: IRDSRMQJKAABJJ-UHFFFAOYSA-J
• XLogP: -9.44
• TPSA: 247.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.62
LogP ≤ 5	-9.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

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;6-[[6-[[5,7-bis(oxidoperoxysulfanyl)naphthalen-2-yl]amino]pyridazin-3-yl]amino]naphthalene-1,3-disulfonate?

The IUPAC name of tetrasodium;6-[[6-[[5,7-bis(oxidoperoxysulfanyl)naphthalen-2-yl]amino]pyridazin-3-yl]amino]naphthalene-1,3-disulfonate (CID 20615622) is tetrasodium;6-[[6-[[5,7-bis(oxidoperoxysulfanyl)naphthalen-2-yl]amino]pyridazin-3-yl]amino]naphthalene-1,3-disulfonate.

What is the SMILES notation for tetrasodium;6-[[6-[[5,7-bis(oxidoperoxysulfanyl)naphthalen-2-yl]amino]pyridazin-3-yl]amino]naphthalene-1,3-disulfonate?

The canonical SMILES for tetrasodium;6-[[6-[[5,7-bis(oxidoperoxysulfanyl)naphthalen-2-yl]amino]pyridazin-3-yl]amino]naphthalene-1,3-disulfonate is O=S(=O)([O-])c1cc(S(=O)(=O)[O-])c2ccc(Nc3ccc(Nc4ccc5c(SOO[O-])cc(SOO[O-])cc5c4)nn3)cc2c1.[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of tetrasodium;6-[[6-[[5,7-bis(oxidoperoxysulfanyl)naphthalen-2-yl]amino]pyridazin-3-yl]amino]naphthalene-1,3-disulfonate?

The InChIKey is IRDSRMQJKAABJJ-UHFFFAOYSA-J. The full InChI is InChI=1S/C24H18N4O12S4.4Na/c29-37-39-41-17-9-13-7-15(1-3-19(13)21(11-17)42-40-38-30)25-23-5-6-24(28-27-23)26-16-2-4-20-14(8-16)10-18(43(31,32)33)12-22(20)44(34,35)36;;;;/h1-12,29-30H,(H,25,27)(H,26,28)(H,31,32,33)(H,34,35,36);;;;/q;4*+1/p-4.

What are the key properties of tetrasodium;6-[[6-[[5,7-bis(oxidoperoxysulfanyl)naphthalen-2-yl]amino]pyridazin-3-yl]amino]naphthalene-1,3-disulfonate?

tetrasodium;6-[[6-[[5,7-bis(oxidoperoxysulfanyl)naphthalen-2-yl]amino]pyridazin-3-yl]amino]naphthalene-1,3-disulfonate has a molecular weight of 770.62 g/mol, XLogP of -9.44, 12 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tetrasodium;6-[[6-[[5,7-bis(oxidoperoxysulfanyl)naphthalen-2-yl]amino]pyridazin-3-yl]amino]naphthalene-1,3-disulfonate is sourced from PubChem (CID 20615622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).