dilithium;6-[[4-cyano-5-[(2,6-dianilino-5-cyano-4-methyl-3-pyridinyl)diazenyl]thiophen-2-yl]diazenyl]-3-oxidoperoxysulfanylnaphthalene-1-sulfonate

C34H21Li2N9O6S3 — CID 21024670

About dilithium;6-[[4-cyano-5-[(2,6-dianilino-5-cyano-4-methyl-3-pyridinyl)diazenyl]thiophen-2-yl]diazenyl]-3-oxidoperoxysulfanylnaphthalene-1-sulfonate

dilithium;6-[[4-cyano-5-[(2,6-dianilino-5-cyano-4-methyl-3-pyridinyl)diazenyl]thiophen-2-yl]diazenyl]-3-oxidoperoxysulfanylnaphthalene-1-sulfonate (PubChem CID 21024670) has the molecular formula C34H21Li2N9O6S3 and a molecular weight of 761.68 g/mol. Its IUPAC name is dilithium;6-[[4-cyano-5-[(2,6-dianilino-5-cyano-4-methyl-3-pyridinyl)diazenyl]thiophen-2-yl]diazenyl]-3-oxidoperoxysulfanylnaphthalene-1-sulfonate.

Molecular Properties

• Compound Name: dilithium;6-[[4-cyano-5-[(2,6-dianilino-5-cyano-4-methyl-3-pyridinyl)diazenyl]thiophen-2-yl]diazenyl]-3-oxidoperoxysulfanylnaphthalene-1-sulfonate
• PubChem CID: 21024670
• Molecular Formula: C34H21Li2N9O6S3
• Molecular Weight: 761.68 g/mol
• Exact Mass: 761.11
• IUPAC Name: dilithium;6-[[4-cyano-5-[(2,6-dianilino-5-cyano-4-methyl-3-pyridinyl)diazenyl]thiophen-2-yl]diazenyl]-3-oxidoperoxysulfanylnaphthalene-1-sulfonate
• SMILES: Cc1c(C#N)c(Nc2ccccc2)nc(Nc2ccccc2)c1/N=N/c1sc(/N=N/c2ccc3c(S(=O)(=O)[O-])cc(SOO[O-])cc3c2)cc1C#N.[Li+].[Li+]
• InChI: InChI=1S/C34H23N9O6S3.2Li/c1-20-28(19-36)32(37-23-8-4-2-5-9-23)39-33(38-24-10-6-3-7-11-24)31(20)42-43-34-22(18-35)16-30(50-34)41-40-25-12-13-27-21(14-25)15-26(51-49-48-44)17-29(27)52(45,46)47;;/h2-17,44H,1H3,(H2,37,38,39)(H,45,46,47);;/q;2*+1/p-2/b41-40+,43-42+
• InChIKey: IRWHTAICARSALI-HARMDXJISA-L
• XLogP: 2.81
• TPSA: 232.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.68
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

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 dilithium;6-[[4-cyano-5-[(2,6-dianilino-5-cyano-4-methyl-3-pyridinyl)diazenyl]thiophen-2-yl]diazenyl]-3-oxidoperoxysulfanylnaphthalene-1-sulfonate?

The IUPAC name of dilithium;6-[[4-cyano-5-[(2,6-dianilino-5-cyano-4-methyl-3-pyridinyl)diazenyl]thiophen-2-yl]diazenyl]-3-oxidoperoxysulfanylnaphthalene-1-sulfonate (CID 21024670) is dilithium;6-[[4-cyano-5-[(2,6-dianilino-5-cyano-4-methyl-3-pyridinyl)diazenyl]thiophen-2-yl]diazenyl]-3-oxidoperoxysulfanylnaphthalene-1-sulfonate.

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

The canonical SMILES for dilithium;6-[[4-cyano-5-[(2,6-dianilino-5-cyano-4-methyl-3-pyridinyl)diazenyl]thiophen-2-yl]diazenyl]-3-oxidoperoxysulfanylnaphthalene-1-sulfonate is Cc1c(C#N)c(Nc2ccccc2)nc(Nc2ccccc2)c1/N=N/c1sc(/N=N/c2ccc3c(S(=O)(=O)[O-])cc(SOO[O-])cc3c2)cc1C#N.[Li+].[Li+].

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

The InChIKey is IRWHTAICARSALI-HARMDXJISA-L. The full InChI is InChI=1S/C34H23N9O6S3.2Li/c1-20-28(19-36)32(37-23-8-4-2-5-9-23)39-33(38-24-10-6-3-7-11-24)31(20)42-43-34-22(18-35)16-30(50-34)41-40-25-12-13-27-21(14-25)15-26(51-49-48-44)17-29(27)52(45,46)47;;/h2-17,44H,1H3,(H2,37,38,39)(H,45,46,47);;/q;2*+1/p-2/b41-40+,43-42+;;.

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

dilithium;6-[[4-cyano-5-[(2,6-dianilino-5-cyano-4-methyl-3-pyridinyl)diazenyl]thiophen-2-yl]diazenyl]-3-oxidoperoxysulfanylnaphthalene-1-sulfonate has a molecular weight of 761.68 g/mol, XLogP of 2.81, 12 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for dilithium;6-[[4-cyano-5-[(2,6-dianilino-5-cyano-4-methyl-3-pyridinyl)diazenyl]thiophen-2-yl]diazenyl]-3-oxidoperoxysulfanylnaphthalene-1-sulfonate is sourced from PubChem (CID 21024670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).