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

C38H30N6O9S — CID 136632579

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

2-[2-[4-[[2-(hydroxymethyl)-4-[[1-hydroxy-6-(phenoxyamino)naphthalen-2-yl]diazenyl]-5-methoxyphenyl]diazenyl]phenyl]ethenyl]-5-nitrobenzenesulfonic acid (PubChem CID 136632579) has the molecular formula C38H30N6O9S and a molecular weight of 746.76 g/mol. Its IUPAC name is 2-[2-[4-[[2-(hydroxymethyl)-4-[[1-hydroxy-6-(phenoxyamino)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-(phenoxyamino)naphthalen-2-yl]diazenyl]-5-methoxyphenyl]diazenyl]phenyl]ethenyl]-5-nitrobenzenesulfonic acid
• PubChem CID: 136632579
• Molecular Formula: C38H30N6O9S
• Molecular Weight: 746.76 g/mol
• Exact Mass: 746.18
• IUPAC Name: 2-[2-[4-[[2-(hydroxymethyl)-4-[[1-hydroxy-6-(phenoxyamino)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(NOc3ccccc3)ccc2c1O
• InChI: InChI=1S/C38H30N6O9S/c1-52-36-22-34(41-39-28-13-8-24(9-14-28)7-10-25-11-16-30(44(47)48)21-37(25)54(49,50)51)27(23-45)20-35(36)42-40-33-18-12-26-19-29(15-17-32(26)38(33)46)43-53-31-5-3-2-4-6-31/h2-22,43,45-46H,23H2,1H3,(H,49,50,51)/b10-7?,41-39+,42-40+
• InChIKey: HQXCBUGSZVWTEZ-QKNWYXDMSA-N
• XLogP: 9.61
• TPSA: 217.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	746.76
LogP ≤ 5	9.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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-(phenoxyamino)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-(phenoxyamino)naphthalen-2-yl]diazenyl]-5-methoxyphenyl]diazenyl]phenyl]ethenyl]-5-nitrobenzenesulfonic acid (CID 136632579) is 2-[2-[4-[[2-(hydroxymethyl)-4-[[1-hydroxy-6-(phenoxyamino)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-(phenoxyamino)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-(phenoxyamino)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(NOc3ccccc3)ccc2c1O.

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

The InChIKey is HQXCBUGSZVWTEZ-QKNWYXDMSA-N. The full InChI is InChI=1S/C38H30N6O9S/c1-52-36-22-34(41-39-28-13-8-24(9-14-28)7-10-25-11-16-30(44(47)48)21-37(25)54(49,50)51)27(23-45)20-35(36)42-40-33-18-12-26-19-29(15-17-32(26)38(33)46)43-53-31-5-3-2-4-6-31/h2-22,43,45-46H,23H2,1H3,(H,49,50,51)/b10-7?,41-39+,42-40+.

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

2-[2-[4-[[2-(hydroxymethyl)-4-[[1-hydroxy-6-(phenoxyamino)naphthalen-2-yl]diazenyl]-5-methoxyphenyl]diazenyl]phenyl]ethenyl]-5-nitrobenzenesulfonic acid has a molecular weight of 746.76 g/mol, XLogP of 9.61, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[[2-(hydroxymethyl)-4-[[1-hydroxy-6-(phenoxyamino)naphthalen-2-yl]diazenyl]-5-methoxyphenyl]diazenyl]phenyl]ethenyl]-5-nitrobenzenesulfonic acid is sourced from PubChem (CID 136632579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).