5-[4-[[5-hydroxy-6-[[5-methyl-4-[(7-sulfo-1,3-benzothiazol-2-yl)diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]-1-sulfonaphthalen-2-yl]diazenyl]-3-oxo-1H-pyrazol-2-yl]benzene-1,3-disulfonic acid

C36H29N9O18S6 — CID 137151118

About 5-[4-[[5-hydroxy-6-[[5-methyl-4-[(7-sulfo-1,3-benzothiazol-2-yl)diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]-1-sulfonaphthalen-2-yl]diazenyl]-3-oxo-1H-pyrazol-2-yl]benzene-1,3-disulfonic acid

5-[4-[[5-hydroxy-6-[[5-methyl-4-[(7-sulfo-1,3-benzothiazol-2-yl)diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]-1-sulfonaphthalen-2-yl]diazenyl]-3-oxo-1H-pyrazol-2-yl]benzene-1,3-disulfonic acid (PubChem CID 137151118) has the molecular formula C36H29N9O18S6 and a molecular weight of 1068.07 g/mol. Its IUPAC name is 5-[4-[[5-hydroxy-6-[[5-methyl-4-[(7-sulfo-1,3-benzothiazol-2-yl)diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]-1-sulfonaphthalen-2-yl]diazenyl]-3-oxo-1H-pyrazol-2-yl]benzene-1,3-disulfonic acid.

Molecular Properties

• Compound Name: 5-[4-[[5-hydroxy-6-[[5-methyl-4-[(7-sulfo-1,3-benzothiazol-2-yl)diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]-1-sulfonaphthalen-2-yl]diazenyl]-3-oxo-1H-pyrazol-2-yl]benzene-1,3-disulfonic acid
• PubChem CID: 137151118
• Molecular Formula: C36H29N9O18S6
• Molecular Weight: 1068.07 g/mol
• Exact Mass: 1067.00
• IUPAC Name: 5-[4-[[5-hydroxy-6-[[5-methyl-4-[(7-sulfo-1,3-benzothiazol-2-yl)diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]-1-sulfonaphthalen-2-yl]diazenyl]-3-oxo-1H-pyrazol-2-yl]benzene-1,3-disulfonic acid
• SMILES: Cc1cc(/N=N/c2ccc3c(S(=O)(=O)O)c(/N=N/c4c[nH]n(-c5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c5)c4=O)ccc3c2O)c(OCCCS(=O)(=O)O)cc1/N=N/c1nc2cccc(S(=O)(=O)O)c2s1
• InChI: InChI=1S/C36H29N9O18S6/c1-18-12-28(30(63-10-3-11-65(48,49)50)16-27(18)41-44-36-38-25-4-2-5-31(33(25)64-36)68(57,58)59)42-39-24-8-7-23-22(32(24)46)6-9-26(34(23)69(60,61)62)40-43-29-17-37-45(35(29)47)19-13-20(66(51,52)53)15-21(14-19)67(54,55)56/h2,4-9,12-17,37,46H,3,10-11H2,1H3,(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)/b42-39+,43-40+,44-41+
• InChIKey: SAEFOHQFITXEHC-IUHJAEDGSA-N
• XLogP: 6.83
• TPSA: 426.15 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1068.07
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

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-[4-[[5-hydroxy-6-[[5-methyl-4-[(7-sulfo-1,3-benzothiazol-2-yl)diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]-1-sulfonaphthalen-2-yl]diazenyl]-3-oxo-1H-pyrazol-2-yl]benzene-1,3-disulfonic acid?

The IUPAC name of 5-[4-[[5-hydroxy-6-[[5-methyl-4-[(7-sulfo-1,3-benzothiazol-2-yl)diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]-1-sulfonaphthalen-2-yl]diazenyl]-3-oxo-1H-pyrazol-2-yl]benzene-1,3-disulfonic acid (CID 137151118) is 5-[4-[[5-hydroxy-6-[[5-methyl-4-[(7-sulfo-1,3-benzothiazol-2-yl)diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]-1-sulfonaphthalen-2-yl]diazenyl]-3-oxo-1H-pyrazol-2-yl]benzene-1,3-disulfonic acid.

What is the SMILES notation for 5-[4-[[5-hydroxy-6-[[5-methyl-4-[(7-sulfo-1,3-benzothiazol-2-yl)diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]-1-sulfonaphthalen-2-yl]diazenyl]-3-oxo-1H-pyrazol-2-yl]benzene-1,3-disulfonic acid?

The canonical SMILES for 5-[4-[[5-hydroxy-6-[[5-methyl-4-[(7-sulfo-1,3-benzothiazol-2-yl)diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]-1-sulfonaphthalen-2-yl]diazenyl]-3-oxo-1H-pyrazol-2-yl]benzene-1,3-disulfonic acid is Cc1cc(/N=N/c2ccc3c(S(=O)(=O)O)c(/N=N/c4c[nH]n(-c5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c5)c4=O)ccc3c2O)c(OCCCS(=O)(=O)O)cc1/N=N/c1nc2cccc(S(=O)(=O)O)c2s1.

What is the InChIKey of 5-[4-[[5-hydroxy-6-[[5-methyl-4-[(7-sulfo-1,3-benzothiazol-2-yl)diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]-1-sulfonaphthalen-2-yl]diazenyl]-3-oxo-1H-pyrazol-2-yl]benzene-1,3-disulfonic acid?

The InChIKey is SAEFOHQFITXEHC-IUHJAEDGSA-N. The full InChI is InChI=1S/C36H29N9O18S6/c1-18-12-28(30(63-10-3-11-65(48,49)50)16-27(18)41-44-36-38-25-4-2-5-31(33(25)64-36)68(57,58)59)42-39-24-8-7-23-22(32(24)46)6-9-26(34(23)69(60,61)62)40-43-29-17-37-45(35(29)47)19-13-20(66(51,52)53)15-21(14-19)67(54,55)56/h2,4-9,12-17,37,46H,3,10-11H2,1H3,(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)/b42-39+,43-40+,44-41+.

What are the key properties of 5-[4-[[5-hydroxy-6-[[5-methyl-4-[(7-sulfo-1,3-benzothiazol-2-yl)diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]-1-sulfonaphthalen-2-yl]diazenyl]-3-oxo-1H-pyrazol-2-yl]benzene-1,3-disulfonic acid?

5-[4-[[5-hydroxy-6-[[5-methyl-4-[(7-sulfo-1,3-benzothiazol-2-yl)diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]-1-sulfonaphthalen-2-yl]diazenyl]-3-oxo-1H-pyrazol-2-yl]benzene-1,3-disulfonic acid has a molecular weight of 1068.07 g/mol, XLogP of 6.83, 16 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[5-hydroxy-6-[[5-methyl-4-[(7-sulfo-1,3-benzothiazol-2-yl)diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]-1-sulfonaphthalen-2-yl]diazenyl]-3-oxo-1H-pyrazol-2-yl]benzene-1,3-disulfonic acid is sourced from PubChem (CID 137151118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).