disodium;3-[[3-[[1-(1,3-benzothiazol-2-yl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethyl-3-sulfonatoanilino]-4-methyl-2-pyridinyl]amino]-2,4,6-trimethylbenzenesulfonate

C46H42N10Na2O6S4 — CID 20818048

About disodium;3-[[3-[[1-(1,3-benzothiazol-2-yl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethyl-3-sulfonatoanilino]-4-methyl-2-pyridinyl]amino]-2,4,6-trimethylbenzenesulfonate

disodium;3-[[3-[[1-(1,3-benzothiazol-2-yl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethyl-3-sulfonatoanilino]-4-methyl-2-pyridinyl]amino]-2,4,6-trimethylbenzenesulfonate (PubChem CID 20818048) has the molecular formula C46H42N10Na2O6S4 and a molecular weight of 1005.15 g/mol. Its IUPAC name is disodium;3-[[3-[[1-(1,3-benzothiazol-2-yl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethyl-3-sulfonatoanilino]-4-methyl-2-pyridinyl]amino]-2,4,6-trimethylbenzenesulfonate.

Molecular Properties

• Compound Name: disodium;3-[[3-[[1-(1,3-benzothiazol-2-yl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethyl-3-sulfonatoanilino]-4-methyl-2-pyridinyl]amino]-2,4,6-trimethylbenzenesulfonate
• PubChem CID: 20818048
• Molecular Formula: C46H42N10Na2O6S4
• Molecular Weight: 1005.15 g/mol
• Exact Mass: 1004.20
• IUPAC Name: disodium;3-[[3-[[1-(1,3-benzothiazol-2-yl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethyl-3-sulfonatoanilino]-4-methyl-2-pyridinyl]amino]-2,4,6-trimethylbenzenesulfonate
• SMILES: Cc1cc(N(c2nc3ccccc3s2)c2c(C)cc(C)c(S(=O)(=O)[O-])c2C)nc(Nc2c(C)cc(C)c(S(=O)(=O)[O-])c2C)c1/N=N/c1c(C#N)c(C(C)(C)C)nn1-c1nc2ccccc2s1.[Na+].[Na+]
• InChI: InChI=1S/C46H44N10O6S4.2Na/c1-23-19-26(4)39(65(57,58)59)28(6)36(23)51-42-37(52-53-43-30(22-47)41(46(8,9)10)54-56(43)45-49-32-16-12-14-18-34(32)64-45)24(2)21-35(50-42)55(44-48-31-15-11-13-17-33(31)63-44)38-25(3)20-27(5)40(29(38)7)66(60,61)62;;/h11-21H,1-10H3,(H,50,51)(H,57,58,59)(H,60,61,62);;/q;2*+1/p-2/b53-52+
• InChIKey: QBMQKJYKQBLJBW-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	1005.15
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 disodium;3-[[3-[[1-(1,3-benzothiazol-2-yl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethyl-3-sulfonatoanilino]-4-methyl-2-pyridinyl]amino]-2,4,6-trimethylbenzenesulfonate?

The IUPAC name of disodium;3-[[3-[[1-(1,3-benzothiazol-2-yl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethyl-3-sulfonatoanilino]-4-methyl-2-pyridinyl]amino]-2,4,6-trimethylbenzenesulfonate (CID 20818048) is disodium;3-[[3-[[1-(1,3-benzothiazol-2-yl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethyl-3-sulfonatoanilino]-4-methyl-2-pyridinyl]amino]-2,4,6-trimethylbenzenesulfonate.

What is the SMILES notation for disodium;3-[[3-[[1-(1,3-benzothiazol-2-yl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethyl-3-sulfonatoanilino]-4-methyl-2-pyridinyl]amino]-2,4,6-trimethylbenzenesulfonate?

The canonical SMILES for disodium;3-[[3-[[1-(1,3-benzothiazol-2-yl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethyl-3-sulfonatoanilino]-4-methyl-2-pyridinyl]amino]-2,4,6-trimethylbenzenesulfonate is Cc1cc(N(c2nc3ccccc3s2)c2c(C)cc(C)c(S(=O)(=O)[O-])c2C)nc(Nc2c(C)cc(C)c(S(=O)(=O)[O-])c2C)c1/N=N/c1c(C#N)c(C(C)(C)C)nn1-c1nc2ccccc2s1.[Na+].[Na+].

What is the InChIKey of disodium;3-[[3-[[1-(1,3-benzothiazol-2-yl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethyl-3-sulfonatoanilino]-4-methyl-2-pyridinyl]amino]-2,4,6-trimethylbenzenesulfonate?

The InChIKey is QBMQKJYKQBLJBW-IANWBZOYSA-L. The full InChI is InChI=1S/C46H44N10O6S4.2Na/c1-23-19-26(4)39(65(57,58)59)28(6)36(23)51-42-37(52-53-43-30(22-47)41(46(8,9)10)54-56(43)45-49-32-16-12-14-18-34(32)64-45)24(2)21-35(50-42)55(44-48-31-15-11-13-17-33(31)63-44)38-25(3)20-27(5)40(29(38)7)66(60,61)62;;/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 disodium;3-[[3-[[1-(1,3-benzothiazol-2-yl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethyl-3-sulfonatoanilino]-4-methyl-2-pyridinyl]amino]-2,4,6-trimethylbenzenesulfonate?

disodium;3-[[3-[[1-(1,3-benzothiazol-2-yl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethyl-3-sulfonatoanilino]-4-methyl-2-pyridinyl]amino]-2,4,6-trimethylbenzenesulfonate has a molecular weight of 1005.15 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 disodium;3-[[3-[[1-(1,3-benzothiazol-2-yl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethyl-3-sulfonatoanilino]-4-methyl-2-pyridinyl]amino]-2,4,6-trimethylbenzenesulfonate is sourced from PubChem (CID 20818048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).