dipotassium;2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-(6-sulfonato-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonate

C46H42K2N10O6S4 — CID 20826332

About dipotassium;2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-(6-sulfonato-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonate

dipotassium;2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-(6-sulfonato-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonate (PubChem CID 20826332) has the molecular formula C46H42K2N10O6S4 and a molecular weight of 1037.37 g/mol. Its IUPAC name is dipotassium;2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-(6-sulfonato-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonate.

Molecular Properties

• Compound Name: dipotassium;2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-(6-sulfonato-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonate
• PubChem CID: 20826332
• Molecular Formula: C46H42K2N10O6S4
• Molecular Weight: 1037.37 g/mol
• Exact Mass: 1036.14
• IUPAC Name: dipotassium;2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-(6-sulfonato-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonate
• SMILES: Cc1cc(C)c(Nc2nc(N(c3nc4ccc(S(=O)(=O)[O-])cc4s3)c3c(C)cc(C)cc3C)cc(C)c2/N=N/c2c(C#N)c(C(C)(C)C)nn2-c2nc3ccc(S(=O)(=O)[O-])cc3s2)c(C)c1.[K+].[K+]
• InChI: InChI=1S/C46H44N10O6S4.2K/c1-23-15-25(3)38(26(4)16-23)51-42-39(52-53-43-32(22-47)41(46(8,9)10)54-56(43)45-49-34-14-12-31(66(60,61)62)21-36(34)64-45)27(5)19-37(50-42)55(40-28(6)17-24(2)18-29(40)7)44-48-33-13-11-30(65(57,58)59)20-35(33)63-44;;/h11-21H,1-10H3,(H,50,51)(H,57,58,59)(H,60,61,62);;/q;2*+1/p-2/b53-52+
• InChIKey: KVWOIKASAYKDLF-IANWBZOYSA-L
• XLogP: 5.26
• TPSA: 234.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1037.37
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dipotassium;2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-(6-sulfonato-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonate?

The IUPAC name of dipotassium;2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-(6-sulfonato-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonate (CID 20826332) is dipotassium;2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-(6-sulfonato-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonate.

What is the SMILES notation for dipotassium;2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-(6-sulfonato-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonate?

The canonical SMILES for dipotassium;2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-(6-sulfonato-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonate is Cc1cc(C)c(Nc2nc(N(c3nc4ccc(S(=O)(=O)[O-])cc4s3)c3c(C)cc(C)cc3C)cc(C)c2/N=N/c2c(C#N)c(C(C)(C)C)nn2-c2nc3ccc(S(=O)(=O)[O-])cc3s2)c(C)c1.[K+].[K+].

What is the InChIKey of dipotassium;2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-(6-sulfonato-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonate?

The InChIKey is KVWOIKASAYKDLF-IANWBZOYSA-L. The full InChI is InChI=1S/C46H44N10O6S4.2K/c1-23-15-25(3)38(26(4)16-23)51-42-39(52-53-43-32(22-47)41(46(8,9)10)54-56(43)45-49-34-14-12-31(66(60,61)62)21-36(34)64-45)27(5)19-37(50-42)55(40-28(6)17-24(2)18-29(40)7)44-48-33-13-11-30(65(57,58)59)20-35(33)63-44;;/h11-21H,1-10H3,(H,50,51)(H,57,58,59)(H,60,61,62);;/q;2*+1/p-2/b53-52+;;.

What are the key properties of dipotassium;2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-(6-sulfonato-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonate?

dipotassium;2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-(6-sulfonato-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonate has a molecular weight of 1037.37 g/mol, XLogP of 5.26, 10 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for dipotassium;2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-(6-sulfonato-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonate is sourced from PubChem (CID 20826332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).