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

C41H33N9O22S7 — CID 137150487

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

7-[4-[[5-hydroxy-6-[[4-[[6-(hydroxymethyl)-7-sulfo-1,3-benzothiazol-2-yl]diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-1-sulfonaphthalen-2-yl]diazenyl]-3-oxo-1H-pyrazol-2-yl]naphthalene-1,3,5-trisulfonic acid (PubChem CID 137150487) has the molecular formula C41H33N9O22S7 and a molecular weight of 1228.22 g/mol. Its IUPAC name is 7-[4-[[5-hydroxy-6-[[4-[[6-(hydroxymethyl)-7-sulfo-1,3-benzothiazol-2-yl]diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-1-sulfonaphthalen-2-yl]diazenyl]-3-oxo-1H-pyrazol-2-yl]naphthalene-1,3,5-trisulfonic acid.

Molecular Properties

• Compound Name: 7-[4-[[5-hydroxy-6-[[4-[[6-(hydroxymethyl)-7-sulfo-1,3-benzothiazol-2-yl]diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-1-sulfonaphthalen-2-yl]diazenyl]-3-oxo-1H-pyrazol-2-yl]naphthalene-1,3,5-trisulfonic acid
• PubChem CID: 137150487
• Molecular Formula: C41H33N9O22S7
• Molecular Weight: 1228.22 g/mol
• Exact Mass: 1226.98
• IUPAC Name: 7-[4-[[5-hydroxy-6-[[4-[[6-(hydroxymethyl)-7-sulfo-1,3-benzothiazol-2-yl]diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-1-sulfonaphthalen-2-yl]diazenyl]-3-oxo-1H-pyrazol-2-yl]naphthalene-1,3,5-trisulfonic acid
• SMILES: Cc1cc(/N=N/c2ccc3c(S(=O)(=O)O)c(/N=N/c4c[nH]n(-c5cc(S(=O)(=O)O)c6cc(S(=O)(=O)O)cc(S(=O)(=O)O)c6c5)c4=O)ccc3c2O)c(OCCCS(=O)(=O)O)cc1/N=N/c1nc2ccc(CO)c(S(=O)(=O)O)c2s1
• InChI: InChI=1S/C41H33N9O22S7/c1-19-11-31(33(72-9-2-10-74(54,55)56)16-30(19)46-49-41-43-28-6-3-20(18-51)38(37(28)73-41)78(66,67)68)47-44-27-7-5-24-23(36(27)52)4-8-29(39(24)79(69,70)71)45-48-32-17-42-50(40(32)53)21-12-25-26(34(13-21)76(60,61)62)14-22(75(57,58)59)15-35(25)77(63,64)65/h3-8,11-17,42,51-52H,2,9-10,18H2,1H3,(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)/b47-44+,48-45+,49-46+
• InChIKey: NLNIJZCNPVESGO-NHBNAEGUSA-N
• XLogP: 6.72
• TPSA: 500.75 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 25
• Rotatable Bonds: 18
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1228.22
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	25

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

The IUPAC name of 7-[4-[[5-hydroxy-6-[[4-[[6-(hydroxymethyl)-7-sulfo-1,3-benzothiazol-2-yl]diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-1-sulfonaphthalen-2-yl]diazenyl]-3-oxo-1H-pyrazol-2-yl]naphthalene-1,3,5-trisulfonic acid (CID 137150487) is 7-[4-[[5-hydroxy-6-[[4-[[6-(hydroxymethyl)-7-sulfo-1,3-benzothiazol-2-yl]diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-1-sulfonaphthalen-2-yl]diazenyl]-3-oxo-1H-pyrazol-2-yl]naphthalene-1,3,5-trisulfonic acid.

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

The canonical SMILES for 7-[4-[[5-hydroxy-6-[[4-[[6-(hydroxymethyl)-7-sulfo-1,3-benzothiazol-2-yl]diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-1-sulfonaphthalen-2-yl]diazenyl]-3-oxo-1H-pyrazol-2-yl]naphthalene-1,3,5-trisulfonic acid is Cc1cc(/N=N/c2ccc3c(S(=O)(=O)O)c(/N=N/c4c[nH]n(-c5cc(S(=O)(=O)O)c6cc(S(=O)(=O)O)cc(S(=O)(=O)O)c6c5)c4=O)ccc3c2O)c(OCCCS(=O)(=O)O)cc1/N=N/c1nc2ccc(CO)c(S(=O)(=O)O)c2s1.

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

The InChIKey is NLNIJZCNPVESGO-NHBNAEGUSA-N. The full InChI is InChI=1S/C41H33N9O22S7/c1-19-11-31(33(72-9-2-10-74(54,55)56)16-30(19)46-49-41-43-28-6-3-20(18-51)38(37(28)73-41)78(66,67)68)47-44-27-7-5-24-23(36(27)52)4-8-29(39(24)79(69,70)71)45-48-32-17-42-50(40(32)53)21-12-25-26(34(13-21)76(60,61)62)14-22(75(57,58)59)15-35(25)77(63,64)65/h3-8,11-17,42,51-52H,2,9-10,18H2,1H3,(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)/b47-44+,48-45+,49-46+.

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

7-[4-[[5-hydroxy-6-[[4-[[6-(hydroxymethyl)-7-sulfo-1,3-benzothiazol-2-yl]diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-1-sulfonaphthalen-2-yl]diazenyl]-3-oxo-1H-pyrazol-2-yl]naphthalene-1,3,5-trisulfonic acid has a molecular weight of 1228.22 g/mol, XLogP of 6.72, 18 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[[5-hydroxy-6-[[4-[[6-(hydroxymethyl)-7-sulfo-1,3-benzothiazol-2-yl]diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-1-sulfonaphthalen-2-yl]diazenyl]-3-oxo-1H-pyrazol-2-yl]naphthalene-1,3,5-trisulfonic acid is sourced from PubChem (CID 137150487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).