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

C41H31N9O23S7 — CID 136646033

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

1-(5,7-disulfonaphthalen-2-yl)-5-hydroxy-4-[[5-hydroxy-6-[[5-methyl-4-[(6-sulfo-1,3-benzothiazol-2-yl)diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]-1,7-disulfonaphthalen-2-yl]diazenyl]pyrazole-3-carboxylic acid (PubChem CID 136646033) has the molecular formula C41H31N9O23S7 and a molecular weight of 1242.21 g/mol. Its IUPAC name is 1-(5,7-disulfonaphthalen-2-yl)-5-hydroxy-4-[[5-hydroxy-6-[[5-methyl-4-[(6-sulfo-1,3-benzothiazol-2-yl)diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]-1,7-disulfonaphthalen-2-yl]diazenyl]pyrazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-(5,7-disulfonaphthalen-2-yl)-5-hydroxy-4-[[5-hydroxy-6-[[5-methyl-4-[(6-sulfo-1,3-benzothiazol-2-yl)diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]-1,7-disulfonaphthalen-2-yl]diazenyl]pyrazole-3-carboxylic acid
• PubChem CID: 136646033
• Molecular Formula: C41H31N9O23S7
• Molecular Weight: 1242.21 g/mol
• Exact Mass: 1240.96
• IUPAC Name: 1-(5,7-disulfonaphthalen-2-yl)-5-hydroxy-4-[[5-hydroxy-6-[[5-methyl-4-[(6-sulfo-1,3-benzothiazol-2-yl)diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]-1,7-disulfonaphthalen-2-yl]diazenyl]pyrazole-3-carboxylic acid
• SMILES: Cc1cc(/N=N/c2c(S(=O)(=O)O)cc3c(S(=O)(=O)O)c(/N=N/c4c(C(=O)O)nn(-c5ccc6c(S(=O)(=O)O)cc(S(=O)(=O)O)cc6c5)c4O)ccc3c2O)c(OCCCS(=O)(=O)O)cc1/N=N/c1nc2ccc(S(=O)(=O)O)cc2s1
• InChI: InChI=1S/C41H31N9O23S7/c1-18-11-29(30(73-9-2-10-75(55,56)57)17-28(18)44-48-41-42-26-7-4-21(76(58,59)60)14-31(26)74-41)45-46-34-33(79(67,68)69)16-25-24(37(34)51)6-8-27(38(25)80(70,71)72)43-47-35-36(40(53)54)49-50(39(35)52)20-3-5-23-19(12-20)13-22(77(61,62)63)15-32(23)78(64,65)66/h3-8,11-17,51-52H,2,9-10H2,1H3,(H,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)/b46-45+,47-43+,48-44+
• InChIKey: NMSVWFKMDGLICE-AYWIZLFKSA-N
• XLogP: 7.34
• TPSA: 518.08 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 26
• Rotatable Bonds: 18
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1242.21
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	26

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

The IUPAC name of 1-(5,7-disulfonaphthalen-2-yl)-5-hydroxy-4-[[5-hydroxy-6-[[5-methyl-4-[(6-sulfo-1,3-benzothiazol-2-yl)diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]-1,7-disulfonaphthalen-2-yl]diazenyl]pyrazole-3-carboxylic acid (CID 136646033) is 1-(5,7-disulfonaphthalen-2-yl)-5-hydroxy-4-[[5-hydroxy-6-[[5-methyl-4-[(6-sulfo-1,3-benzothiazol-2-yl)diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]-1,7-disulfonaphthalen-2-yl]diazenyl]pyrazole-3-carboxylic acid.

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

The canonical SMILES for 1-(5,7-disulfonaphthalen-2-yl)-5-hydroxy-4-[[5-hydroxy-6-[[5-methyl-4-[(6-sulfo-1,3-benzothiazol-2-yl)diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]-1,7-disulfonaphthalen-2-yl]diazenyl]pyrazole-3-carboxylic acid is Cc1cc(/N=N/c2c(S(=O)(=O)O)cc3c(S(=O)(=O)O)c(/N=N/c4c(C(=O)O)nn(-c5ccc6c(S(=O)(=O)O)cc(S(=O)(=O)O)cc6c5)c4O)ccc3c2O)c(OCCCS(=O)(=O)O)cc1/N=N/c1nc2ccc(S(=O)(=O)O)cc2s1.

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

The InChIKey is NMSVWFKMDGLICE-AYWIZLFKSA-N. The full InChI is InChI=1S/C41H31N9O23S7/c1-18-11-29(30(73-9-2-10-75(55,56)57)17-28(18)44-48-41-42-26-7-4-21(76(58,59)60)14-31(26)74-41)45-46-34-33(79(67,68)69)16-25-24(37(34)51)6-8-27(38(25)80(70,71)72)43-47-35-36(40(53)54)49-50(39(35)52)20-3-5-23-19(12-20)13-22(77(61,62)63)15-32(23)78(64,65)66/h3-8,11-17,51-52H,2,9-10H2,1H3,(H,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)/b46-45+,47-43+,48-44+.

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

1-(5,7-disulfonaphthalen-2-yl)-5-hydroxy-4-[[5-hydroxy-6-[[5-methyl-4-[(6-sulfo-1,3-benzothiazol-2-yl)diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]-1,7-disulfonaphthalen-2-yl]diazenyl]pyrazole-3-carboxylic acid has a molecular weight of 1242.21 g/mol, XLogP of 7.34, 18 rotatable bonds, 9 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5,7-disulfonaphthalen-2-yl)-5-hydroxy-4-[[5-hydroxy-6-[[5-methyl-4-[(6-sulfo-1,3-benzothiazol-2-yl)diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]-1,7-disulfonaphthalen-2-yl]diazenyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 136646033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).