4-[[6-(4-carboxy-2,6-dimethyl-N-(6-sulfo-1,3-benzothiazol-2-yl)anilino)-3-[[4-cyano-3-methyl-1-(6-sulfo-1,3-benzothiazol-2-yl)pyrazol-5-yl]diazenyl]-4-methyl-2-pyridinyl]amino]-3,5-dimethylbenzoic acid

C43H34N10O10S4 — CID 21052307

About 4-[[6-(4-carboxy-2,6-dimethyl-N-(6-sulfo-1,3-benzothiazol-2-yl)anilino)-3-[[4-cyano-3-methyl-1-(6-sulfo-1,3-benzothiazol-2-yl)pyrazol-5-yl]diazenyl]-4-methyl-2-pyridinyl]amino]-3,5-dimethylbenzoic acid

4-[[6-(4-carboxy-2,6-dimethyl-N-(6-sulfo-1,3-benzothiazol-2-yl)anilino)-3-[[4-cyano-3-methyl-1-(6-sulfo-1,3-benzothiazol-2-yl)pyrazol-5-yl]diazenyl]-4-methyl-2-pyridinyl]amino]-3,5-dimethylbenzoic acid (PubChem CID 21052307) has the molecular formula C43H34N10O10S4 and a molecular weight of 979.07 g/mol. Its IUPAC name is 4-[[6-(4-carboxy-2,6-dimethyl-N-(6-sulfo-1,3-benzothiazol-2-yl)anilino)-3-[[4-cyano-3-methyl-1-(6-sulfo-1,3-benzothiazol-2-yl)pyrazol-5-yl]diazenyl]-4-methyl-2-pyridinyl]amino]-3,5-dimethylbenzoic acid.

Molecular Properties

• Compound Name: 4-[[6-(4-carboxy-2,6-dimethyl-N-(6-sulfo-1,3-benzothiazol-2-yl)anilino)-3-[[4-cyano-3-methyl-1-(6-sulfo-1,3-benzothiazol-2-yl)pyrazol-5-yl]diazenyl]-4-methyl-2-pyridinyl]amino]-3,5-dimethylbenzoic acid
• PubChem CID: 21052307
• Molecular Formula: C43H34N10O10S4
• Molecular Weight: 979.07 g/mol
• Exact Mass: 978.13
• IUPAC Name: 4-[[6-(4-carboxy-2,6-dimethyl-N-(6-sulfo-1,3-benzothiazol-2-yl)anilino)-3-[[4-cyano-3-methyl-1-(6-sulfo-1,3-benzothiazol-2-yl)pyrazol-5-yl]diazenyl]-4-methyl-2-pyridinyl]amino]-3,5-dimethylbenzoic acid
• SMILES: Cc1cc(N(c2nc3ccc(S(=O)(=O)O)cc3s2)c2c(C)cc(C(=O)O)cc2C)nc(Nc2c(C)cc(C(=O)O)cc2C)c1/N=N/c1c(C#N)c(C)nn1-c1nc2ccc(S(=O)(=O)O)cc2s1
• InChI: InChI=1S/C43H34N10O10S4/c1-19-11-25(40(54)55)12-20(2)35(19)48-38-36(49-50-39-29(18-44)24(6)51-53(39)43-46-31-10-8-28(67(61,62)63)17-33(31)65-43)21(3)15-34(47-38)52(37-22(4)13-26(41(56)57)14-23(37)5)42-45-30-9-7-27(66(58,59)60)16-32(30)64-42/h7-17H,1-6H3,(H,47,48)(H,54,55)(H,56,57)(H,58,59,60)(H,61,62,63)/b50-49+
• InChIKey: SNAKUIILZCITAC-BNEIJSFPSA-N
• XLogP: 9.73
• TPSA: 303.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	979.07
LogP ≤ 5	9.73
H-Bond Donors ≤ 5	5
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 4-[[6-(4-carboxy-2,6-dimethyl-N-(6-sulfo-1,3-benzothiazol-2-yl)anilino)-3-[[4-cyano-3-methyl-1-(6-sulfo-1,3-benzothiazol-2-yl)pyrazol-5-yl]diazenyl]-4-methyl-2-pyridinyl]amino]-3,5-dimethylbenzoic acid?

The IUPAC name of 4-[[6-(4-carboxy-2,6-dimethyl-N-(6-sulfo-1,3-benzothiazol-2-yl)anilino)-3-[[4-cyano-3-methyl-1-(6-sulfo-1,3-benzothiazol-2-yl)pyrazol-5-yl]diazenyl]-4-methyl-2-pyridinyl]amino]-3,5-dimethylbenzoic acid (CID 21052307) is 4-[[6-(4-carboxy-2,6-dimethyl-N-(6-sulfo-1,3-benzothiazol-2-yl)anilino)-3-[[4-cyano-3-methyl-1-(6-sulfo-1,3-benzothiazol-2-yl)pyrazol-5-yl]diazenyl]-4-methyl-2-pyridinyl]amino]-3,5-dimethylbenzoic acid.

What is the SMILES notation for 4-[[6-(4-carboxy-2,6-dimethyl-N-(6-sulfo-1,3-benzothiazol-2-yl)anilino)-3-[[4-cyano-3-methyl-1-(6-sulfo-1,3-benzothiazol-2-yl)pyrazol-5-yl]diazenyl]-4-methyl-2-pyridinyl]amino]-3,5-dimethylbenzoic acid?

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

What is the InChIKey of 4-[[6-(4-carboxy-2,6-dimethyl-N-(6-sulfo-1,3-benzothiazol-2-yl)anilino)-3-[[4-cyano-3-methyl-1-(6-sulfo-1,3-benzothiazol-2-yl)pyrazol-5-yl]diazenyl]-4-methyl-2-pyridinyl]amino]-3,5-dimethylbenzoic acid?

The InChIKey is SNAKUIILZCITAC-BNEIJSFPSA-N. The full InChI is InChI=1S/C43H34N10O10S4/c1-19-11-25(40(54)55)12-20(2)35(19)48-38-36(49-50-39-29(18-44)24(6)51-53(39)43-46-31-10-8-28(67(61,62)63)17-33(31)65-43)21(3)15-34(47-38)52(37-22(4)13-26(41(56)57)14-23(37)5)42-45-30-9-7-27(66(58,59)60)16-32(30)64-42/h7-17H,1-6H3,(H,47,48)(H,54,55)(H,56,57)(H,58,59,60)(H,61,62,63)/b50-49+.

What are the key properties of 4-[[6-(4-carboxy-2,6-dimethyl-N-(6-sulfo-1,3-benzothiazol-2-yl)anilino)-3-[[4-cyano-3-methyl-1-(6-sulfo-1,3-benzothiazol-2-yl)pyrazol-5-yl]diazenyl]-4-methyl-2-pyridinyl]amino]-3,5-dimethylbenzoic acid?

4-[[6-(4-carboxy-2,6-dimethyl-N-(6-sulfo-1,3-benzothiazol-2-yl)anilino)-3-[[4-cyano-3-methyl-1-(6-sulfo-1,3-benzothiazol-2-yl)pyrazol-5-yl]diazenyl]-4-methyl-2-pyridinyl]amino]-3,5-dimethylbenzoic acid has a molecular weight of 979.07 g/mol, XLogP of 9.73, 12 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-(4-carboxy-2,6-dimethyl-N-(6-sulfo-1,3-benzothiazol-2-yl)anilino)-3-[[4-cyano-3-methyl-1-(6-sulfo-1,3-benzothiazol-2-yl)pyrazol-5-yl]diazenyl]-4-methyl-2-pyridinyl]amino]-3,5-dimethylbenzoic acid is sourced from PubChem (CID 21052307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).