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

C39H33N9O19S6 — CID 137127957

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

4-[4-[[5-hydroxy-6-[[5-methyl-4-[[6-(sulfinomethyl)-1,3-benzothiazol-2-yl]diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]-1-sulfonaphthalen-2-yl]diazenyl]-5-methoxycarbonyl-3-oxo-1H-pyrazol-2-yl]benzene-1,3-disulfonic acid (PubChem CID 137127957) has the molecular formula C39H33N9O19S6 and a molecular weight of 1124.14 g/mol. Its IUPAC name is 4-[4-[[5-hydroxy-6-[[5-methyl-4-[[6-(sulfinomethyl)-1,3-benzothiazol-2-yl]diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]-1-sulfonaphthalen-2-yl]diazenyl]-5-methoxycarbonyl-3-oxo-1H-pyrazol-2-yl]benzene-1,3-disulfonic acid.

Molecular Properties

• Compound Name: 4-[4-[[5-hydroxy-6-[[5-methyl-4-[[6-(sulfinomethyl)-1,3-benzothiazol-2-yl]diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]-1-sulfonaphthalen-2-yl]diazenyl]-5-methoxycarbonyl-3-oxo-1H-pyrazol-2-yl]benzene-1,3-disulfonic acid
• PubChem CID: 137127957
• Molecular Formula: C39H33N9O19S6
• Molecular Weight: 1124.14 g/mol
• Exact Mass: 1123.02
• IUPAC Name: 4-[4-[[5-hydroxy-6-[[5-methyl-4-[[6-(sulfinomethyl)-1,3-benzothiazol-2-yl]diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]-1-sulfonaphthalen-2-yl]diazenyl]-5-methoxycarbonyl-3-oxo-1H-pyrazol-2-yl]benzene-1,3-disulfonic acid
• SMILES: COC(=O)c1[nH]n(-c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)c(=O)c1/N=N/c1ccc2c(O)c(/N=N/c3cc(C)c(/N=N/c4nc5ccc(CS(=O)O)cc5s4)cc3OCCCS(=O)(=O)O)ccc2c1S(=O)(=O)O
• InChI: InChI=1S/C39H33N9O19S6/c1-19-14-28(30(67-12-3-13-70(54,55)56)17-27(19)43-46-39-40-24-8-4-20(18-69(52)53)15-31(24)68-39)44-41-25-9-7-23-22(35(25)49)6-10-26(36(23)73(63,64)65)42-45-33-34(38(51)66-2)47-48(37(33)50)29-11-5-21(71(57,58)59)16-32(29)72(60,61)62/h4-11,14-17,47,49H,3,12-13,18H2,1-2H3,(H,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)/b44-41+,45-42+,46-43+
• InChIKey: YCUVPXWBGMGPDL-YLAOTLCCSA-N
• XLogP: 7.09
• TPSA: 435.38 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 18
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1124.14
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

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': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[4-[[5-hydroxy-6-[[5-methyl-4-[[6-(sulfinomethyl)-1,3-benzothiazol-2-yl]diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]-1-sulfonaphthalen-2-yl]diazenyl]-5-methoxycarbonyl-3-oxo-1H-pyrazol-2-yl]benzene-1,3-disulfonic acid (CID 137127957) is 4-[4-[[5-hydroxy-6-[[5-methyl-4-[[6-(sulfinomethyl)-1,3-benzothiazol-2-yl]diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]-1-sulfonaphthalen-2-yl]diazenyl]-5-methoxycarbonyl-3-oxo-1H-pyrazol-2-yl]benzene-1,3-disulfonic acid.

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

The canonical SMILES for 4-[4-[[5-hydroxy-6-[[5-methyl-4-[[6-(sulfinomethyl)-1,3-benzothiazol-2-yl]diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]-1-sulfonaphthalen-2-yl]diazenyl]-5-methoxycarbonyl-3-oxo-1H-pyrazol-2-yl]benzene-1,3-disulfonic acid is COC(=O)c1[nH]n(-c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)c(=O)c1/N=N/c1ccc2c(O)c(/N=N/c3cc(C)c(/N=N/c4nc5ccc(CS(=O)O)cc5s4)cc3OCCCS(=O)(=O)O)ccc2c1S(=O)(=O)O.

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

The InChIKey is YCUVPXWBGMGPDL-YLAOTLCCSA-N. The full InChI is InChI=1S/C39H33N9O19S6/c1-19-14-28(30(67-12-3-13-70(54,55)56)17-27(19)43-46-39-40-24-8-4-20(18-69(52)53)15-31(24)68-39)44-41-25-9-7-23-22(35(25)49)6-10-26(36(23)73(63,64)65)42-45-33-34(38(51)66-2)47-48(37(33)50)29-11-5-21(71(57,58)59)16-32(29)72(60,61)62/h4-11,14-17,47,49H,3,12-13,18H2,1-2H3,(H,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)/b44-41+,45-42+,46-43+.

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

4-[4-[[5-hydroxy-6-[[5-methyl-4-[[6-(sulfinomethyl)-1,3-benzothiazol-2-yl]diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]-1-sulfonaphthalen-2-yl]diazenyl]-5-methoxycarbonyl-3-oxo-1H-pyrazol-2-yl]benzene-1,3-disulfonic acid has a molecular weight of 1124.14 g/mol, XLogP of 7.09, 18 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[5-hydroxy-6-[[5-methyl-4-[[6-(sulfinomethyl)-1,3-benzothiazol-2-yl]diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]-1-sulfonaphthalen-2-yl]diazenyl]-5-methoxycarbonyl-3-oxo-1H-pyrazol-2-yl]benzene-1,3-disulfonic acid is sourced from PubChem (CID 137127957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).