5-hydroxy-4-[[5-hydroxy-6-[[4-[(6-methoxy-5-sulfo-1,3-benzothiazol-2-yl)diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-1,7-disulfonaphthalen-2-yl]diazenyl]-1-(4,6,8-trisulfonaphthalen-2-yl)pyrazole-3-carboxylic acid

C42H33N9O27S8 — CID 136646038

About 5-hydroxy-4-[[5-hydroxy-6-[[4-[(6-methoxy-5-sulfo-1,3-benzothiazol-2-yl)diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-1,7-disulfonaphthalen-2-yl]diazenyl]-1-(4,6,8-trisulfonaphthalen-2-yl)pyrazole-3-carboxylic acid

5-hydroxy-4-[[5-hydroxy-6-[[4-[(6-methoxy-5-sulfo-1,3-benzothiazol-2-yl)diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-1,7-disulfonaphthalen-2-yl]diazenyl]-1-(4,6,8-trisulfonaphthalen-2-yl)pyrazole-3-carboxylic acid (PubChem CID 136646038) has the molecular formula C42H33N9O27S8 and a molecular weight of 1352.30 g/mol. Its IUPAC name is 5-hydroxy-4-[[5-hydroxy-6-[[4-[(6-methoxy-5-sulfo-1,3-benzothiazol-2-yl)diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-1,7-disulfonaphthalen-2-yl]diazenyl]-1-(4,6,8-trisulfonaphthalen-2-yl)pyrazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-hydroxy-4-[[5-hydroxy-6-[[4-[(6-methoxy-5-sulfo-1,3-benzothiazol-2-yl)diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-1,7-disulfonaphthalen-2-yl]diazenyl]-1-(4,6,8-trisulfonaphthalen-2-yl)pyrazole-3-carboxylic acid
• PubChem CID: 136646038
• Molecular Formula: C42H33N9O27S8
• Molecular Weight: 1352.30 g/mol
• Exact Mass: 1350.93
• IUPAC Name: 5-hydroxy-4-[[5-hydroxy-6-[[4-[(6-methoxy-5-sulfo-1,3-benzothiazol-2-yl)diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-1,7-disulfonaphthalen-2-yl]diazenyl]-1-(4,6,8-trisulfonaphthalen-2-yl)pyrazole-3-carboxylic acid
• SMILES: COc1cc2sc(/N=N/c3cc(OCCCS(=O)(=O)O)c(/N=N/c4c(S(=O)(=O)O)cc5c(S(=O)(=O)O)c(/N=N/c6c(C(=O)O)nn(-c7cc(S(=O)(=O)O)c8cc(S(=O)(=O)O)cc(S(=O)(=O)O)c8c7)c6O)ccc5c4O)cc3C)nc2cc1S(=O)(=O)O
• InChI: InChI=1S/C42H33N9O27S8/c1-17-8-26(28(78-6-3-7-80(56,57)58)14-25(17)45-49-42-43-27-15-33(84(68,69)70)29(77-2)16-30(27)79-42)46-47-35-34(85(71,72)73)13-23-20(38(35)52)4-5-24(39(23)86(74,75)76)44-48-36-37(41(54)55)50-51(40(36)53)18-9-21-22(31(10-18)82(62,63)64)11-19(81(59,60)61)12-32(21)83(65,66)67/h4-5,8-16,52-53H,3,6-7H2,1-2H3,(H,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)/b47-46+,48-44+,49-45+
• InChIKey: JFUIKSOOIUOYHG-SWQZTWTQSA-N
• XLogP: 6.60
• TPSA: 581.68 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 29
• Rotatable Bonds: 20
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1352.30
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 5-hydroxy-4-[[5-hydroxy-6-[[4-[(6-methoxy-5-sulfo-1,3-benzothiazol-2-yl)diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-1,7-disulfonaphthalen-2-yl]diazenyl]-1-(4,6,8-trisulfonaphthalen-2-yl)pyrazole-3-carboxylic acid?

The IUPAC name of 5-hydroxy-4-[[5-hydroxy-6-[[4-[(6-methoxy-5-sulfo-1,3-benzothiazol-2-yl)diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-1,7-disulfonaphthalen-2-yl]diazenyl]-1-(4,6,8-trisulfonaphthalen-2-yl)pyrazole-3-carboxylic acid (CID 136646038) is 5-hydroxy-4-[[5-hydroxy-6-[[4-[(6-methoxy-5-sulfo-1,3-benzothiazol-2-yl)diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-1,7-disulfonaphthalen-2-yl]diazenyl]-1-(4,6,8-trisulfonaphthalen-2-yl)pyrazole-3-carboxylic acid.

What is the SMILES notation for 5-hydroxy-4-[[5-hydroxy-6-[[4-[(6-methoxy-5-sulfo-1,3-benzothiazol-2-yl)diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-1,7-disulfonaphthalen-2-yl]diazenyl]-1-(4,6,8-trisulfonaphthalen-2-yl)pyrazole-3-carboxylic acid?

The canonical SMILES for 5-hydroxy-4-[[5-hydroxy-6-[[4-[(6-methoxy-5-sulfo-1,3-benzothiazol-2-yl)diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-1,7-disulfonaphthalen-2-yl]diazenyl]-1-(4,6,8-trisulfonaphthalen-2-yl)pyrazole-3-carboxylic acid is COc1cc2sc(/N=N/c3cc(OCCCS(=O)(=O)O)c(/N=N/c4c(S(=O)(=O)O)cc5c(S(=O)(=O)O)c(/N=N/c6c(C(=O)O)nn(-c7cc(S(=O)(=O)O)c8cc(S(=O)(=O)O)cc(S(=O)(=O)O)c8c7)c6O)ccc5c4O)cc3C)nc2cc1S(=O)(=O)O.

What is the InChIKey of 5-hydroxy-4-[[5-hydroxy-6-[[4-[(6-methoxy-5-sulfo-1,3-benzothiazol-2-yl)diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-1,7-disulfonaphthalen-2-yl]diazenyl]-1-(4,6,8-trisulfonaphthalen-2-yl)pyrazole-3-carboxylic acid?

The InChIKey is JFUIKSOOIUOYHG-SWQZTWTQSA-N. The full InChI is InChI=1S/C42H33N9O27S8/c1-17-8-26(28(78-6-3-7-80(56,57)58)14-25(17)45-49-42-43-27-15-33(84(68,69)70)29(77-2)16-30(27)79-42)46-47-35-34(85(71,72)73)13-23-20(38(35)52)4-5-24(39(23)86(74,75)76)44-48-36-37(41(54)55)50-51(40(36)53)18-9-21-22(31(10-18)82(62,63)64)11-19(81(59,60)61)12-32(21)83(65,66)67/h4-5,8-16,52-53H,3,6-7H2,1-2H3,(H,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)/b47-46+,48-44+,49-45+.

What are the key properties of 5-hydroxy-4-[[5-hydroxy-6-[[4-[(6-methoxy-5-sulfo-1,3-benzothiazol-2-yl)diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-1,7-disulfonaphthalen-2-yl]diazenyl]-1-(4,6,8-trisulfonaphthalen-2-yl)pyrazole-3-carboxylic acid?

5-hydroxy-4-[[5-hydroxy-6-[[4-[(6-methoxy-5-sulfo-1,3-benzothiazol-2-yl)diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-1,7-disulfonaphthalen-2-yl]diazenyl]-1-(4,6,8-trisulfonaphthalen-2-yl)pyrazole-3-carboxylic acid has a molecular weight of 1352.30 g/mol, XLogP of 6.60, 20 rotatable bonds, 10 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 5-hydroxy-4-[[5-hydroxy-6-[[4-[(6-methoxy-5-sulfo-1,3-benzothiazol-2-yl)diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-1,7-disulfonaphthalen-2-yl]diazenyl]-1-(4,6,8-trisulfonaphthalen-2-yl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 136646038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).