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

C46H34ClN9O21S7 — CID 137091711

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

7-[4-[[6-[[4-[(6-chloro-4-sulfo-1,3-benzothiazol-2-yl)diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-5-hydroxy-1-sulfonaphthalen-2-yl]diazenyl]-3-oxo-5-phenyl-1H-pyrazol-2-yl]naphthalene-1,3,5-trisulfonic acid (PubChem CID 137091711) has the molecular formula C46H34ClN9O21S7 and a molecular weight of 1308.74 g/mol. Its IUPAC name is 7-[4-[[6-[[4-[(6-chloro-4-sulfo-1,3-benzothiazol-2-yl)diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-5-hydroxy-1-sulfonaphthalen-2-yl]diazenyl]-3-oxo-5-phenyl-1H-pyrazol-2-yl]naphthalene-1,3,5-trisulfonic acid.

Molecular Properties

• Compound Name: 7-[4-[[6-[[4-[(6-chloro-4-sulfo-1,3-benzothiazol-2-yl)diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-5-hydroxy-1-sulfonaphthalen-2-yl]diazenyl]-3-oxo-5-phenyl-1H-pyrazol-2-yl]naphthalene-1,3,5-trisulfonic acid
• PubChem CID: 137091711
• Molecular Formula: C46H34ClN9O21S7
• Molecular Weight: 1308.74 g/mol
• Exact Mass: 1306.96
• IUPAC Name: 7-[4-[[6-[[4-[(6-chloro-4-sulfo-1,3-benzothiazol-2-yl)diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-5-hydroxy-1-sulfonaphthalen-2-yl]diazenyl]-3-oxo-5-phenyl-1H-pyrazol-2-yl]naphthalene-1,3,5-trisulfonic acid
• SMILES: Cc1cc(/N=N/c2ccc3c(S(=O)(=O)O)c(/N=N/c4c(-c5ccccc5)[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/c1nc2c(S(=O)(=O)O)cc(Cl)cc2s1
• InChI: InChI=1S/C46H34ClN9O21S7/c1-22-14-34(35(77-12-5-13-79(59,60)61)21-33(22)51-54-46-48-41-36(78-46)15-24(47)16-39(41)83(71,72)73)52-49-31-10-9-28-27(43(31)57)8-11-32(44(28)84(74,75)76)50-53-42-40(23-6-3-2-4-7-23)55-56(45(42)58)25-17-29-30(37(18-25)81(65,66)67)19-26(80(62,63)64)20-38(29)82(68,69)70/h2-4,6-11,14-21,55,57H,5,12-13H2,1H3,(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)/b52-49+,53-50+,54-51+
• InChIKey: OAZKDRNUQFGVIV-WSUSHDEBSA-N
• XLogP: 9.55
• TPSA: 480.52 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 18
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1308.74
LogP ≤ 5	9.55
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

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

The IUPAC name of 7-[4-[[6-[[4-[(6-chloro-4-sulfo-1,3-benzothiazol-2-yl)diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-5-hydroxy-1-sulfonaphthalen-2-yl]diazenyl]-3-oxo-5-phenyl-1H-pyrazol-2-yl]naphthalene-1,3,5-trisulfonic acid (CID 137091711) is 7-[4-[[6-[[4-[(6-chloro-4-sulfo-1,3-benzothiazol-2-yl)diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-5-hydroxy-1-sulfonaphthalen-2-yl]diazenyl]-3-oxo-5-phenyl-1H-pyrazol-2-yl]naphthalene-1,3,5-trisulfonic acid.

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

The canonical SMILES for 7-[4-[[6-[[4-[(6-chloro-4-sulfo-1,3-benzothiazol-2-yl)diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-5-hydroxy-1-sulfonaphthalen-2-yl]diazenyl]-3-oxo-5-phenyl-1H-pyrazol-2-yl]naphthalene-1,3,5-trisulfonic acid is Cc1cc(/N=N/c2ccc3c(S(=O)(=O)O)c(/N=N/c4c(-c5ccccc5)[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/c1nc2c(S(=O)(=O)O)cc(Cl)cc2s1.

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

The InChIKey is OAZKDRNUQFGVIV-WSUSHDEBSA-N. The full InChI is InChI=1S/C46H34ClN9O21S7/c1-22-14-34(35(77-12-5-13-79(59,60)61)21-33(22)51-54-46-48-41-36(78-46)15-24(47)16-39(41)83(71,72)73)52-49-31-10-9-28-27(43(31)57)8-11-32(44(28)84(74,75)76)50-53-42-40(23-6-3-2-4-7-23)55-56(45(42)58)25-17-29-30(37(18-25)81(65,66)67)19-26(80(62,63)64)20-38(29)82(68,69)70/h2-4,6-11,14-21,55,57H,5,12-13H2,1H3,(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)/b52-49+,53-50+,54-51+.

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

7-[4-[[6-[[4-[(6-chloro-4-sulfo-1,3-benzothiazol-2-yl)diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-5-hydroxy-1-sulfonaphthalen-2-yl]diazenyl]-3-oxo-5-phenyl-1H-pyrazol-2-yl]naphthalene-1,3,5-trisulfonic acid has a molecular weight of 1308.74 g/mol, XLogP of 9.55, 18 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[[6-[[4-[(6-chloro-4-sulfo-1,3-benzothiazol-2-yl)diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-5-hydroxy-1-sulfonaphthalen-2-yl]diazenyl]-3-oxo-5-phenyl-1H-pyrazol-2-yl]naphthalene-1,3,5-trisulfonic acid is sourced from PubChem (CID 137091711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).