2-[2-[4-[[2-(hydroxymethyl)-4-[[1-hydroxy-6-(4-methylanilino)naphthalen-2-yl]diazenyl]-5-methoxyphenyl]diazenyl]phenyl]ethenyl]-5-nitrobenzenesulfonic acid

C39H32N6O8S — CID 136632575

About 2-[2-[4-[[2-(hydroxymethyl)-4-[[1-hydroxy-6-(4-methylanilino)naphthalen-2-yl]diazenyl]-5-methoxyphenyl]diazenyl]phenyl]ethenyl]-5-nitrobenzenesulfonic acid

2-[2-[4-[[2-(hydroxymethyl)-4-[[1-hydroxy-6-(4-methylanilino)naphthalen-2-yl]diazenyl]-5-methoxyphenyl]diazenyl]phenyl]ethenyl]-5-nitrobenzenesulfonic acid (PubChem CID 136632575) has the molecular formula C39H32N6O8S and a molecular weight of 744.79 g/mol. Its IUPAC name is 2-[2-[4-[[2-(hydroxymethyl)-4-[[1-hydroxy-6-(4-methylanilino)naphthalen-2-yl]diazenyl]-5-methoxyphenyl]diazenyl]phenyl]ethenyl]-5-nitrobenzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[2-[4-[[2-(hydroxymethyl)-4-[[1-hydroxy-6-(4-methylanilino)naphthalen-2-yl]diazenyl]-5-methoxyphenyl]diazenyl]phenyl]ethenyl]-5-nitrobenzenesulfonic acid
• PubChem CID: 136632575
• Molecular Formula: C39H32N6O8S
• Molecular Weight: 744.79 g/mol
• Exact Mass: 744.20
• IUPAC Name: 2-[2-[4-[[2-(hydroxymethyl)-4-[[1-hydroxy-6-(4-methylanilino)naphthalen-2-yl]diazenyl]-5-methoxyphenyl]diazenyl]phenyl]ethenyl]-5-nitrobenzenesulfonic acid
• SMILES: COc1cc(/N=N/c2ccc(C=Cc3ccc([N+](=O)[O-])cc3S(=O)(=O)O)cc2)c(CO)cc1/N=N/c1ccc2cc(Nc3ccc(C)cc3)ccc2c1O
• InChI: InChI=1S/C39H32N6O8S/c1-24-3-11-29(12-4-24)40-31-15-17-33-27(19-31)10-18-34(39(33)47)42-44-36-20-28(23-46)35(22-37(36)53-2)43-41-30-13-6-25(7-14-30)5-8-26-9-16-32(45(48)49)21-38(26)54(50,51)52/h3-22,40,46-47H,23H2,1-2H3,(H,50,51,52)/b8-5?,43-41+,44-42+
• InChIKey: UUXPPZXINAWWEE-HLAKVLKRSA-N
• XLogP: 10.25
• TPSA: 208.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	744.79
LogP ≤ 5	10.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[[2-(hydroxymethyl)-4-[[1-hydroxy-6-(4-methylanilino)naphthalen-2-yl]diazenyl]-5-methoxyphenyl]diazenyl]phenyl]ethenyl]-5-nitrobenzenesulfonic acid?

The IUPAC name of 2-[2-[4-[[2-(hydroxymethyl)-4-[[1-hydroxy-6-(4-methylanilino)naphthalen-2-yl]diazenyl]-5-methoxyphenyl]diazenyl]phenyl]ethenyl]-5-nitrobenzenesulfonic acid (CID 136632575) is 2-[2-[4-[[2-(hydroxymethyl)-4-[[1-hydroxy-6-(4-methylanilino)naphthalen-2-yl]diazenyl]-5-methoxyphenyl]diazenyl]phenyl]ethenyl]-5-nitrobenzenesulfonic acid.

What is the SMILES notation for 2-[2-[4-[[2-(hydroxymethyl)-4-[[1-hydroxy-6-(4-methylanilino)naphthalen-2-yl]diazenyl]-5-methoxyphenyl]diazenyl]phenyl]ethenyl]-5-nitrobenzenesulfonic acid?

The canonical SMILES for 2-[2-[4-[[2-(hydroxymethyl)-4-[[1-hydroxy-6-(4-methylanilino)naphthalen-2-yl]diazenyl]-5-methoxyphenyl]diazenyl]phenyl]ethenyl]-5-nitrobenzenesulfonic acid is COc1cc(/N=N/c2ccc(C=Cc3ccc([N+](=O)[O-])cc3S(=O)(=O)O)cc2)c(CO)cc1/N=N/c1ccc2cc(Nc3ccc(C)cc3)ccc2c1O.

What is the InChIKey of 2-[2-[4-[[2-(hydroxymethyl)-4-[[1-hydroxy-6-(4-methylanilino)naphthalen-2-yl]diazenyl]-5-methoxyphenyl]diazenyl]phenyl]ethenyl]-5-nitrobenzenesulfonic acid?

The InChIKey is UUXPPZXINAWWEE-HLAKVLKRSA-N. The full InChI is InChI=1S/C39H32N6O8S/c1-24-3-11-29(12-4-24)40-31-15-17-33-27(19-31)10-18-34(39(33)47)42-44-36-20-28(23-46)35(22-37(36)53-2)43-41-30-13-6-25(7-14-30)5-8-26-9-16-32(45(48)49)21-38(26)54(50,51)52/h3-22,40,46-47H,23H2,1-2H3,(H,50,51,52)/b8-5?,43-41+,44-42+.

What are the key properties of 2-[2-[4-[[2-(hydroxymethyl)-4-[[1-hydroxy-6-(4-methylanilino)naphthalen-2-yl]diazenyl]-5-methoxyphenyl]diazenyl]phenyl]ethenyl]-5-nitrobenzenesulfonic acid?

2-[2-[4-[[2-(hydroxymethyl)-4-[[1-hydroxy-6-(4-methylanilino)naphthalen-2-yl]diazenyl]-5-methoxyphenyl]diazenyl]phenyl]ethenyl]-5-nitrobenzenesulfonic acid has a molecular weight of 744.79 g/mol, XLogP of 10.25, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[[2-(hydroxymethyl)-4-[[1-hydroxy-6-(4-methylanilino)naphthalen-2-yl]diazenyl]-5-methoxyphenyl]diazenyl]phenyl]ethenyl]-5-nitrobenzenesulfonic acid is sourced from PubChem (CID 136632575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).