2-[4-cyano-5-[[2-(2,6-dimethyl-4-sulfoanilino)-6-(2,6-dimethyl-4-sulfo-N-(6-sulfo-1,3-benzothiazol-2-yl)anilino)-4-methyl-3-pyridinyl]diazenyl]-3-methylpyrazol-1-yl]-1,3-benzothiazole-6-sulfonic acid

C41H34N10O12S6 — CID 21052261

About 2-[4-cyano-5-[[2-(2,6-dimethyl-4-sulfoanilino)-6-(2,6-dimethyl-4-sulfo-N-(6-sulfo-1,3-benzothiazol-2-yl)anilino)-4-methyl-3-pyridinyl]diazenyl]-3-methylpyrazol-1-yl]-1,3-benzothiazole-6-sulfonic acid

2-[4-cyano-5-[[2-(2,6-dimethyl-4-sulfoanilino)-6-(2,6-dimethyl-4-sulfo-N-(6-sulfo-1,3-benzothiazol-2-yl)anilino)-4-methyl-3-pyridinyl]diazenyl]-3-methylpyrazol-1-yl]-1,3-benzothiazole-6-sulfonic acid (PubChem CID 21052261) has the molecular formula C41H34N10O12S6 and a molecular weight of 1051.18 g/mol. Its IUPAC name is 2-[4-cyano-5-[[2-(2,6-dimethyl-4-sulfoanilino)-6-(2,6-dimethyl-4-sulfo-N-(6-sulfo-1,3-benzothiazol-2-yl)anilino)-4-methyl-3-pyridinyl]diazenyl]-3-methylpyrazol-1-yl]-1,3-benzothiazole-6-sulfonic acid.

Molecular Properties

• Compound Name: 2-[4-cyano-5-[[2-(2,6-dimethyl-4-sulfoanilino)-6-(2,6-dimethyl-4-sulfo-N-(6-sulfo-1,3-benzothiazol-2-yl)anilino)-4-methyl-3-pyridinyl]diazenyl]-3-methylpyrazol-1-yl]-1,3-benzothiazole-6-sulfonic acid
• PubChem CID: 21052261
• Molecular Formula: C41H34N10O12S6
• Molecular Weight: 1051.18 g/mol
• Exact Mass: 1050.07
• IUPAC Name: 2-[4-cyano-5-[[2-(2,6-dimethyl-4-sulfoanilino)-6-(2,6-dimethyl-4-sulfo-N-(6-sulfo-1,3-benzothiazol-2-yl)anilino)-4-methyl-3-pyridinyl]diazenyl]-3-methylpyrazol-1-yl]-1,3-benzothiazole-6-sulfonic acid
• SMILES: Cc1cc(N(c2nc3ccc(S(=O)(=O)O)cc3s2)c2c(C)cc(S(=O)(=O)O)cc2C)nc(Nc2c(C)cc(S(=O)(=O)O)cc2C)c1/N=N/c1c(C#N)c(C)nn1-c1nc2ccc(S(=O)(=O)O)cc2s1
• InChI: InChI=1S/C41H34N10O12S6/c1-19-11-27(68(58,59)60)12-20(2)35(19)46-38-36(47-48-39-29(18-42)24(6)49-51(39)41-44-31-10-8-26(67(55,56)57)17-33(31)65-41)21(3)15-34(45-38)50(37-22(4)13-28(14-23(37)5)69(61,62)63)40-43-30-9-7-25(66(52,53)54)16-32(30)64-40/h7-17H,1-6H3,(H,45,46)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)/b48-47+
• InChIKey: RSUHSXRADJZSBE-QJGAVIKSSA-N
• XLogP: 8.82
• TPSA: 337.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1051.18
LogP ≤ 5	8.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

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 2-[4-cyano-5-[[2-(2,6-dimethyl-4-sulfoanilino)-6-(2,6-dimethyl-4-sulfo-N-(6-sulfo-1,3-benzothiazol-2-yl)anilino)-4-methyl-3-pyridinyl]diazenyl]-3-methylpyrazol-1-yl]-1,3-benzothiazole-6-sulfonic acid?

The IUPAC name of 2-[4-cyano-5-[[2-(2,6-dimethyl-4-sulfoanilino)-6-(2,6-dimethyl-4-sulfo-N-(6-sulfo-1,3-benzothiazol-2-yl)anilino)-4-methyl-3-pyridinyl]diazenyl]-3-methylpyrazol-1-yl]-1,3-benzothiazole-6-sulfonic acid (CID 21052261) is 2-[4-cyano-5-[[2-(2,6-dimethyl-4-sulfoanilino)-6-(2,6-dimethyl-4-sulfo-N-(6-sulfo-1,3-benzothiazol-2-yl)anilino)-4-methyl-3-pyridinyl]diazenyl]-3-methylpyrazol-1-yl]-1,3-benzothiazole-6-sulfonic acid.

What is the SMILES notation for 2-[4-cyano-5-[[2-(2,6-dimethyl-4-sulfoanilino)-6-(2,6-dimethyl-4-sulfo-N-(6-sulfo-1,3-benzothiazol-2-yl)anilino)-4-methyl-3-pyridinyl]diazenyl]-3-methylpyrazol-1-yl]-1,3-benzothiazole-6-sulfonic acid?

The canonical SMILES for 2-[4-cyano-5-[[2-(2,6-dimethyl-4-sulfoanilino)-6-(2,6-dimethyl-4-sulfo-N-(6-sulfo-1,3-benzothiazol-2-yl)anilino)-4-methyl-3-pyridinyl]diazenyl]-3-methylpyrazol-1-yl]-1,3-benzothiazole-6-sulfonic acid is Cc1cc(N(c2nc3ccc(S(=O)(=O)O)cc3s2)c2c(C)cc(S(=O)(=O)O)cc2C)nc(Nc2c(C)cc(S(=O)(=O)O)cc2C)c1/N=N/c1c(C#N)c(C)nn1-c1nc2ccc(S(=O)(=O)O)cc2s1.

What is the InChIKey of 2-[4-cyano-5-[[2-(2,6-dimethyl-4-sulfoanilino)-6-(2,6-dimethyl-4-sulfo-N-(6-sulfo-1,3-benzothiazol-2-yl)anilino)-4-methyl-3-pyridinyl]diazenyl]-3-methylpyrazol-1-yl]-1,3-benzothiazole-6-sulfonic acid?

The InChIKey is RSUHSXRADJZSBE-QJGAVIKSSA-N. The full InChI is InChI=1S/C41H34N10O12S6/c1-19-11-27(68(58,59)60)12-20(2)35(19)46-38-36(47-48-39-29(18-42)24(6)49-51(39)41-44-31-10-8-26(67(55,56)57)17-33(31)65-41)21(3)15-34(45-38)50(37-22(4)13-28(14-23(37)5)69(61,62)63)40-43-30-9-7-25(66(52,53)54)16-32(30)64-40/h7-17H,1-6H3,(H,45,46)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)/b48-47+.

What are the key properties of 2-[4-cyano-5-[[2-(2,6-dimethyl-4-sulfoanilino)-6-(2,6-dimethyl-4-sulfo-N-(6-sulfo-1,3-benzothiazol-2-yl)anilino)-4-methyl-3-pyridinyl]diazenyl]-3-methylpyrazol-1-yl]-1,3-benzothiazole-6-sulfonic acid?

2-[4-cyano-5-[[2-(2,6-dimethyl-4-sulfoanilino)-6-(2,6-dimethyl-4-sulfo-N-(6-sulfo-1,3-benzothiazol-2-yl)anilino)-4-methyl-3-pyridinyl]diazenyl]-3-methylpyrazol-1-yl]-1,3-benzothiazole-6-sulfonic acid has a molecular weight of 1051.18 g/mol, XLogP of 8.82, 12 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-cyano-5-[[2-(2,6-dimethyl-4-sulfoanilino)-6-(2,6-dimethyl-4-sulfo-N-(6-sulfo-1,3-benzothiazol-2-yl)anilino)-4-methyl-3-pyridinyl]diazenyl]-3-methylpyrazol-1-yl]-1,3-benzothiazole-6-sulfonic acid is sourced from PubChem (CID 21052261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).