tetralithium;7-[[4-cyano-5-[[5-cyano-4-methyl-2,6-bis(2-methyl-4-sulfonatoanilino)-3-pyridinyl]diazenyl]thiophen-2-yl]diazenyl]-5-oxidoperoxysulfanylnaphthalene-1-sulfonate

C36H23Li4N9O12S5 — CID 59010252

About tetralithium;7-[[4-cyano-5-[[5-cyano-4-methyl-2,6-bis(2-methyl-4-sulfonatoanilino)-3-pyridinyl]diazenyl]thiophen-2-yl]diazenyl]-5-oxidoperoxysulfanylnaphthalene-1-sulfonate

tetralithium;7-[[4-cyano-5-[[5-cyano-4-methyl-2,6-bis(2-methyl-4-sulfonatoanilino)-3-pyridinyl]diazenyl]thiophen-2-yl]diazenyl]-5-oxidoperoxysulfanylnaphthalene-1-sulfonate (PubChem CID 59010252) has the molecular formula C36H23Li4N9O12S5 and a molecular weight of 961.73 g/mol. Its IUPAC name is tetralithium;7-[[4-cyano-5-[[5-cyano-4-methyl-2,6-bis(2-methyl-4-sulfonatoanilino)-3-pyridinyl]diazenyl]thiophen-2-yl]diazenyl]-5-oxidoperoxysulfanylnaphthalene-1-sulfonate.

Molecular Properties

• Compound Name: tetralithium;7-[[4-cyano-5-[[5-cyano-4-methyl-2,6-bis(2-methyl-4-sulfonatoanilino)-3-pyridinyl]diazenyl]thiophen-2-yl]diazenyl]-5-oxidoperoxysulfanylnaphthalene-1-sulfonate
• PubChem CID: 59010252
• Molecular Formula: C36H23Li4N9O12S5
• Molecular Weight: 961.73 g/mol
• Exact Mass: 961.07
• IUPAC Name: tetralithium;7-[[4-cyano-5-[[5-cyano-4-methyl-2,6-bis(2-methyl-4-sulfonatoanilino)-3-pyridinyl]diazenyl]thiophen-2-yl]diazenyl]-5-oxidoperoxysulfanylnaphthalene-1-sulfonate
• SMILES: Cc1cc(S(=O)(=O)[O-])ccc1Nc1nc(Nc2ccc(S(=O)(=O)[O-])cc2C)c(/N=N/c2sc(/N=N/c3cc(SOO[O-])c4cccc(S(=O)(=O)[O-])c4c3)cc2C#N)c(C)c1C#N.[Li+].[Li+].[Li+].[Li+]
• InChI: InChI=1S/C36H27N9O12S5.4Li/c1-18-11-23(60(47,48)49)7-9-28(18)39-34-27(17-38)20(3)33(35(41-34)40-29-10-8-24(12-19(29)2)61(50,51)52)44-45-36-21(16-37)13-32(58-36)43-42-22-14-26-25(30(15-22)59-57-56-46)5-4-6-31(26)62(53,54)55;;;;/h4-15,46H,1-3H3,(H2,39,40,41)(H,47,48,49)(H,50,51,52)(H,53,54,55);;;;/q;4*+1/p-4/b43-42+,45-44+
• InChIKey: ROUARFDSKBWBNQ-AVBVMYPNSA-J
• XLogP: -4.76
• TPSA: 347.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	961.73
LogP ≤ 5	-4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tetralithium;7-[[4-cyano-5-[[5-cyano-4-methyl-2,6-bis(2-methyl-4-sulfonatoanilino)-3-pyridinyl]diazenyl]thiophen-2-yl]diazenyl]-5-oxidoperoxysulfanylnaphthalene-1-sulfonate?

The IUPAC name of tetralithium;7-[[4-cyano-5-[[5-cyano-4-methyl-2,6-bis(2-methyl-4-sulfonatoanilino)-3-pyridinyl]diazenyl]thiophen-2-yl]diazenyl]-5-oxidoperoxysulfanylnaphthalene-1-sulfonate (CID 59010252) is tetralithium;7-[[4-cyano-5-[[5-cyano-4-methyl-2,6-bis(2-methyl-4-sulfonatoanilino)-3-pyridinyl]diazenyl]thiophen-2-yl]diazenyl]-5-oxidoperoxysulfanylnaphthalene-1-sulfonate.

What is the SMILES notation for tetralithium;7-[[4-cyano-5-[[5-cyano-4-methyl-2,6-bis(2-methyl-4-sulfonatoanilino)-3-pyridinyl]diazenyl]thiophen-2-yl]diazenyl]-5-oxidoperoxysulfanylnaphthalene-1-sulfonate?

The canonical SMILES for tetralithium;7-[[4-cyano-5-[[5-cyano-4-methyl-2,6-bis(2-methyl-4-sulfonatoanilino)-3-pyridinyl]diazenyl]thiophen-2-yl]diazenyl]-5-oxidoperoxysulfanylnaphthalene-1-sulfonate is Cc1cc(S(=O)(=O)[O-])ccc1Nc1nc(Nc2ccc(S(=O)(=O)[O-])cc2C)c(/N=N/c2sc(/N=N/c3cc(SOO[O-])c4cccc(S(=O)(=O)[O-])c4c3)cc2C#N)c(C)c1C#N.[Li+].[Li+].[Li+].[Li+].

What is the InChIKey of tetralithium;7-[[4-cyano-5-[[5-cyano-4-methyl-2,6-bis(2-methyl-4-sulfonatoanilino)-3-pyridinyl]diazenyl]thiophen-2-yl]diazenyl]-5-oxidoperoxysulfanylnaphthalene-1-sulfonate?

The InChIKey is ROUARFDSKBWBNQ-AVBVMYPNSA-J. The full InChI is InChI=1S/C36H27N9O12S5.4Li/c1-18-11-23(60(47,48)49)7-9-28(18)39-34-27(17-38)20(3)33(35(41-34)40-29-10-8-24(12-19(29)2)61(50,51)52)44-45-36-21(16-37)13-32(58-36)43-42-22-14-26-25(30(15-22)59-57-56-46)5-4-6-31(26)62(53,54)55;;;;/h4-15,46H,1-3H3,(H2,39,40,41)(H,47,48,49)(H,50,51,52)(H,53,54,55);;;;/q;4*+1/p-4/b43-42+,45-44+;;;;.

What are the key properties of tetralithium;7-[[4-cyano-5-[[5-cyano-4-methyl-2,6-bis(2-methyl-4-sulfonatoanilino)-3-pyridinyl]diazenyl]thiophen-2-yl]diazenyl]-5-oxidoperoxysulfanylnaphthalene-1-sulfonate?

tetralithium;7-[[4-cyano-5-[[5-cyano-4-methyl-2,6-bis(2-methyl-4-sulfonatoanilino)-3-pyridinyl]diazenyl]thiophen-2-yl]diazenyl]-5-oxidoperoxysulfanylnaphthalene-1-sulfonate has a molecular weight of 961.73 g/mol, XLogP of -4.76, 14 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for tetralithium;7-[[4-cyano-5-[[5-cyano-4-methyl-2,6-bis(2-methyl-4-sulfonatoanilino)-3-pyridinyl]diazenyl]thiophen-2-yl]diazenyl]-5-oxidoperoxysulfanylnaphthalene-1-sulfonate is sourced from PubChem (CID 59010252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).