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

C46H40N10Na4O12S6 — CID 20826302

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

tetrasodium;2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethyl-3-sulfonatoanilino)-6-(2,4,6-trimethyl-3-sulfonato-N-(6-sulfonato-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonate (PubChem CID 20826302) has the molecular formula C46H40N10Na4O12S6 and a molecular weight of 1209.25 g/mol. Its IUPAC name is tetrasodium;2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethyl-3-sulfonatoanilino)-6-(2,4,6-trimethyl-3-sulfonato-N-(6-sulfonato-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonate.

Molecular Properties

• Compound Name: tetrasodium;2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethyl-3-sulfonatoanilino)-6-(2,4,6-trimethyl-3-sulfonato-N-(6-sulfonato-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonate
• PubChem CID: 20826302
• Molecular Formula: C46H40N10Na4O12S6
• Molecular Weight: 1209.25 g/mol
• Exact Mass: 1208.07
• IUPAC Name: tetrasodium;2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethyl-3-sulfonatoanilino)-6-(2,4,6-trimethyl-3-sulfonato-N-(6-sulfonato-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonate
• SMILES: Cc1cc(N(c2nc3ccc(S(=O)(=O)[O-])cc3s2)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-c1nc2ccc(S(=O)(=O)[O-])cc2s1.[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C46H44N10O12S6.4Na/c1-21-15-24(4)39(73(63,64)65)26(6)36(21)51-42-37(52-53-43-30(20-47)41(46(8,9)10)54-56(43)45-49-32-14-12-29(72(60,61)62)19-34(32)70-45)22(2)17-35(50-42)55(38-23(3)16-25(5)40(27(38)7)74(66,67)68)44-48-31-13-11-28(71(57,58)59)18-33(31)69-44;;;;/h11-19H,1-10H3,(H,50,51)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68);;;;/q;4*+1/p-4/b53-52+
• InChIKey: DVJGMEFUQMUQRT-UMHXQDEZSA-J
• XLogP: -2.92
• TPSA: 349.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 24
• Rotatable Bonds: 12
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1209.25
LogP ≤ 5	-2.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	24

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

The IUPAC name of tetrasodium;2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethyl-3-sulfonatoanilino)-6-(2,4,6-trimethyl-3-sulfonato-N-(6-sulfonato-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonate (CID 20826302) is tetrasodium;2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethyl-3-sulfonatoanilino)-6-(2,4,6-trimethyl-3-sulfonato-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 tetrasodium;2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethyl-3-sulfonatoanilino)-6-(2,4,6-trimethyl-3-sulfonato-N-(6-sulfonato-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonate?

The canonical SMILES for tetrasodium;2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethyl-3-sulfonatoanilino)-6-(2,4,6-trimethyl-3-sulfonato-N-(6-sulfonato-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonate is Cc1cc(N(c2nc3ccc(S(=O)(=O)[O-])cc3s2)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-c1nc2ccc(S(=O)(=O)[O-])cc2s1.[Na+].[Na+].[Na+].[Na+].

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

The InChIKey is DVJGMEFUQMUQRT-UMHXQDEZSA-J. The full InChI is InChI=1S/C46H44N10O12S6.4Na/c1-21-15-24(4)39(73(63,64)65)26(6)36(21)51-42-37(52-53-43-30(20-47)41(46(8,9)10)54-56(43)45-49-32-14-12-29(72(60,61)62)19-34(32)70-45)22(2)17-35(50-42)55(38-23(3)16-25(5)40(27(38)7)74(66,67)68)44-48-31-13-11-28(71(57,58)59)18-33(31)69-44;;;;/h11-19H,1-10H3,(H,50,51)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68);;;;/q;4*+1/p-4/b53-52+;;;;.

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

tetrasodium;2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethyl-3-sulfonatoanilino)-6-(2,4,6-trimethyl-3-sulfonato-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 1209.25 g/mol, XLogP of -2.92, 12 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for tetrasodium;2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethyl-3-sulfonatoanilino)-6-(2,4,6-trimethyl-3-sulfonato-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 20826302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).